密度汎関数法、局所密度近似関連情報 [用語集][English][Top]

（注意、８／２４、１９９８開始）
本ページは、いわゆる「密度汎関数法、局所密度近似入門」ではありません。筆者にそのような入門的解説（これが一番難しく、奥が深い）をしていく能力はありません（^^;;）。あくまで密度汎関数法、局所密度近似関連の情報（参考となるべき論文、書籍、関連情報等）を羅列、紹介するページです。

目次 [先頭]: 基本的情報; 有限温度ＬＤＡ関連; ＬＤＡを越える試み関連; その他

基本的な情報 [目次へ]

◆Σxcネットワークページ（既にアクセス不能。GW等関連、F. Aryasetiawan先生主催）ができる（７／３１、２００１）。

◆祝W. Kohn 先生、ノーベル賞、密度汎関数理論の大御所。[参考文献]

◆密度汎関数理論：（ＤＦＴ）Density Functional Theory
（本当は、密度汎関数法ではなく密度汎関数理論です。）

◆局所密度近似：（ＬＤＡ）Local Density Approximation

◆局所スピン密度近似：（ＬＳＤＡ）Local Spin Density Approximation

◆[Ｌ] ＤＡ関係論文

◆[密 ]度汎関数法（理論）

◆[局 ]所密度近似、[局]所密度近似２

◆[交] 換エネルギー（スピン分極）、[交]換エネルギー、交換ポテンシャル（係数）

◆[お] 勧めの書籍（日本語）
（特に、文献（３）「密度汎関数法とその応用‐分子・クラスターの電子状態」、菅野暁監修、里子允敏、大西楢平著、講談社サイエンティフィック、
文献（７）「原子・分子の密度汎関数法」、Ｒ．Ｇ．パール、Ｗ．ヤング著、狩野覚、関元、吉田元二監訳、シュプリンガー・フェアラーク東京
の２冊はお勧めです。

◆書籍（英語）：Lecture Notes in Physics, "A Primer in Density Functional Theory", C. Fiolhais, F. Nogueira, M. Marques (Eds.), Springer

◆雑誌「物性研究」、78-2、194(2002-5)にて、東北大学の安原先生による、”多体論の立場からのバンド理論の基礎づけ” が掲載されています。

◆現在、雑誌「固体物理」にて、ＪＲＣＡＴの寺倉先生が不定期に「密度汎関数」に関しての連載記事（”バンド計算における最近の発展”、その３〔固体物理、Vol. 31, No. 10, 1(1996)〕で、密度汎関数法の章が始まっています。その４まであり）を出しています。

◆尚、過去に「バンド計算法の最近の発展（I）」、固体物理、Vol. 19, No. 8, 12(448)(1984)、「バンド計算法の最近の発展（II）、副題”密度汎関数法”」、固体物理、Vol. 20, No. 9, 12(700)(1985)〔いずれも著者は寺倉先生と、浜田典昭先生〕は、（特に（II）は）必見です。

◆LDA++、GGA、Revised PBEなど最近の密度汎関数法関連（特にGGA）の論文に関しては、備忘録（特に基礎編）を参照して下さい（ブラウザによっては検索機能を利用できる場合があります。その時はLDA++,GGA 〔半角〕あるいはＬＤＡ＋＋、ＧＧＡ〔全角〕で検索してみて下さい）。

◆KS-DFT/Hybrid DFTなどの最近の関連情報に関しての文献として、「分子磁性の理論（その１０）‐原子・分子系で用いられているKS-DFT/Hybrid DFTの基礎‐」、固体物理、Vol. 40, No. 6, 15(389)(2005）があります。

◆ＤＦＴ、ＬＤＡ、ＧＧＡ関連のホームページと言えば、やっぱりPerdew 先生のところでしょう（PBEsol XC functionalのある [サイト]：Kieron Burke先生のサイト。使用方法、諸注意は当該ページ、データ等のドキュメント参照のこと）。

ＬＤＡ、ＬＳＤＡの欠点 [目次へ ]

３ｄ遷移金属の構造と磁性の安定性が正しく再現されない。← 例：鉄
一般に平衡格子定数が実験値より１、２％短くなる。← LDAの場合
化学反応過程での活性化エネルギーが極端に過小評価される。
一般に原子の全エネルギーが過小評価される。
凝集エネルギーの精度があまり良くない。
温度は絶対零度が前提。
同一軌道間のクーロンエネルギーと交換エネルギーが完全に打ち消さない（要：自己相互作用補正）。
実際に安定に存在する負イオン（H^-、O^-等）が計算では安定にならない。
３ｄ遷移金属では、d^n-1s¹が d^n-2s²に比べ、実際以上に安定化されている。
ｓ準位とｄ準位の順序が（Mnより〔周期表の〕左で）逆転する。
半導体、絶縁体のエネルギーギャップが過小評価される。
遷移金属酸化物などで見られる、軌道分裂が再現できない。
反強磁性絶縁体のエネルギーギャップ及び磁気モーメントが過小評価される。← 例：NiO
↑NiOの価電子帯においてLDAでは、Niの3dバンドが、酸素の2pバンドより上に位置する。実際（実験的に）は、酸素の2pバンドがNiの3dバンドより上に位置する（←電荷移動型絶縁体）。
↑遷移金属酸化物の中に、LDAでは金属になってしまうものがある（実際は絶縁体）。
強相関な系を説明出来ない（例：酸化物高温超伝導体など）
金属表面において１電子ポテンシャルが正しく与えられない。
表面において、鏡像ポテンシャルが再現できない。
【GGAの改善点】（１１／２０、２００２）
凝集エネルギーの値は、LDAより改善する。
表面系で、（LDAでは短過ぎる）吸着原子間距離、結合エネルギーを改善する。
【GGAの問題点】（１１／２０、２００２）
格子定数が、やや過大評価（伸びる）される（LDAでは過小評価される）。
グラファイト、BN、等のc軸の格子定数や希ガス固体での平衡格子定数が全く正しく求められない。
↑上記に関連して、ファンデルワールス力が全く正しく求められない（これはLDAも同様）。
↑上記問題に関連する論文：A. Marini, P. Garcia-Gonzalez and A. Rubio, cond-mat/0510221[Correlation effect][Layered material][ACFDT][EXX/RPA+]
用途、計算対象に応じて沢山（LDAよりずっと多そう）のバージョン（型）がある。
重い元素を扱う場合に不都合があるという指摘がある（調査中、６／２７、２００８）。

（参考文献）
（１）藤原毅夫、”自己相互作用補正を取り入れた局所密度汎関数法の試み”、計算物理「物性研究における新展開」ニュースレター特別号３、ｐ１２（１９９２）
（２）寺倉清之、”密度汎関数法の現状と将来”、筑波大学計算物理学研究センター研究報告「計算物理学に於ける超大型数値シミュレーションの技法」、ｐ２５６（１９９８）
ほとんど完全な引用になってしまっている部分もあります。扱っている事項は全て科学上の事実ではありますが、何か問題があればメイル（kobayashi.kazuaki-@-nims.go.jp、"-@-"は変なメイル対策）を下さい。

有限温度ＬＤＡ 関連 [目次へ]

（９／２８、１９９８）取り敢えず、筆者が関連していると思った、文献を以下に示したいと思います。必ずしも的を得ていないものもあるかもしれません。その場合はご容赦下さい（メイルによるご指摘大歓迎）。
一応、バンドの占有（occupation）関連のものも含めています。

1965: N. D. Mermin, Phys. Rev. 137, A1441(1965)
1989: G. W. Fernando, G.-X. Qian, M. Weinert and J. W. Davenport, Phys. Rev. B40, 7985(1989)
1992: Y. Yamamoto and T. Fujiwara, Phys. Rev. B46, 13596(1992); R. M. Wentzcovitch, J. L. Martins and P. B. Allen, Phys. Rev. B45, 11372(1992)
1993
1994: G. Kresse and J. Hafner, Phys. Rev. B49, 14251(1994)[Liquid-metal-amorphous-semiconductor transition]; E. Smargiassi and P. A. Madden, Phys. Rev. B51, 117(1994); M. P. Grumbach, D. Hohl, R. M. Martin and R. Car, J. Phys.: Condens. Matter 6, 1999(1994)
1995: O. Sugino and R. Car, Phys. Rev. Lett., Vol. 74, No. 10, 1823(1995); M. M. Valiev and G. W. Fernando, Phys. Rev. B52, 10697(1995)[Occupation number]; C. Lee and X. Gonze, Phys. Rev. B51, 8610(1995)[Thermodynamic properties][Helmholtz free energy][Constant-volume specific heat][Entropy][Zero-point motion][比熱][エントロピー]
1996: L. I. Kurkina and O. V. Farberovich, Solid State Communications, Vol. 98, No. 5, 469(1996); J. A. White, D. M. Bird and M. C. Payne, Phys. Rev. B53, 1667(1996)
1997: D. M. C.Nicolson and X.-G. Zhang, Phys. Rev. B56, 12805(1997)
1998: M. G. Grigorov, J. Weber, N. Vulliermet, H. Chermette and J. M. J. Tronchet, J. Chem. Phys., Vol. 108, No. 21, 8790(1998)[Thermal DFT]
2000: M. J. Mehl, Phys. Rev. B61, 1654(2000)[Occupation-number][Broadening][Temperature][TB]（これは broadeningの話なのですが参考になると判断）; F. Perrot and M. W. C. Dharma-wardana, Phys. Rev. B62, 16536(2000)[Spin-polarized][Arbitary temperature][liquid][EX][Electron-distribution function][Static response function]
2002: M. Verstraete and X. Gonze, Phys. Rev. B65, 035111(2002)[Smearing scheme][Finite-temperature]; N. Argaman and G. Makov, Phys. Rev. B66, 052413(2002)[Thermodynamics][Alternative foundation][Zero-tempereature DFT and SDFT]
2008: A. Marini, Phys. Rev. Lett., Vol. 101, No. 10, 106405(2008)[Finite-temperature exciton]
2010: H. Eschrig, Phys. Rev. B82, 205120(2010)[T > 0 ensemble-state DFT][Legendre transform]
2016: A. Pribram-Jones, P. E. Grabowski and K. Burke, Phys. Rev. Lett., Vol. 116, No. 23, 233001(2016)[Thermal DFT][Time-dependent linear response and approximate functionals][Fluctuation-dissipation theorem]
2023: M. Troppenz, S. Rigamonti, J. O. Sofo and C. Draxl, Phys. Rev. Lett., 130, 166402(2023)[Partial order-disorder transition][Driving closure][Band gap][Thermoelectric][Clathrate]

ＬＤＡを越える試み関連 [目次へ ]

Van der Waals関連

備忘録の項目を[参照]。

モンテカルロ（MC）[関連][QMC]

1988: S. Fahy, X. W. Wang and S. G. Louie, Phys. Rev. Lett., 61, 1631(1988)[VMC]
1993: C. J. Umrigar and X. Gonze, in the Proceedings of the Conference on Concurrent Computing in the Physical Science 1993[QMC]
1995: J. C. Grossman, L. Mitas and K. Raghavachari, Phys. Rev. Lett., Vol. 75, No. 21, 3870(1995)[VMC][DMC][Electron correlation]; S. Tanaka, Journal of the Physical Society of Japan, Vol. 64, No. 11, 4270(1995)[VMC][NiO][Strong-correlated electron system]
1996: H. Eckstein, W. Schattke, M. Reigrotzki and R. Redmer, Phys. Rev. B54, 5512(1996)[VMC]
1997: R. Q. Hood, M. Y. Chou, A. J. Williamson, G. Rajagopal, R. J. Needs and W. M. C. Foulkes, Phys. Rev. Lett., Vol. 78, No. 17, 3350(1997)[QMC]; A. Malatesta, S. Fahy and G. B. Bachelet, Phys. Rev. B56, 12201(1997)[VQMC]; A. Harju, B. Barbiellini, S. Siljamäki and R. M. Nieminen, Phys. Rev. Lett., Vol. 79, No. 7, 1173(1997)[Stochastic gradient approximation][Optimize many-body wave function](情報感謝)
1998: Y. Kwon, D. M. Ceperley and R. M. Martin, Phys. Rev. B58, 6800(1998)[QMC]
1999: W. M. C. Foulkes, R. Q. Hood and R. J. Needs, Phys. Rev. B60, 4558(1999)[Fixed-node DMC]
2000: X. Lin, H. Zhang and A. M. Rappe, J. Chem. Phys., Vol. 112, No. 6, 2650(2000)[QMC][Analytical energy derivative]; C. Filippi and C. J. Umrigar, Phys. Rev. B61, R16291(2000)[Correlated sampling][Route to forces]; M. D. Towler, R. Q. Hood and R. J. Needs, Phys. Rev. B62, 2330(2000)[Minimum principles][Level splitting][QMC][Exicitatio nenergy]; F. Pederiva, C. J. Umrigar and E. Lipparini, Phys. Rev. B62, 8120(2000)[DMC][Circular quantum dot]
2001: J. C. Grossman, M. Rohlfing, L. Mitas, S. G. Louie and M. L. Cohen, Phys. Rev. Lett., Vol. 86, No. 3, 472(2001)[High accuracy][Many body][Excitation][Molecule][QMC]; R. Bahnsen, H. Eckstein, W. Schattke, N. Fitzer and R. Redmer, Phys. Rev. B63, 235415(2001)[VMC][Solid surface]; M. Nekovee, W. M. C. Foulkes and R. J. Needs, Phys. Rev. Lett., Vol. 87, No. 3, 036401(2001)[Strongly inhomogeneous electron gas][VMC]
[Related] P. P. Rushton, D. J. Tozer and S. J. Clark, Phys. Rev. B65, 193106(2002)[WDA]; F. Sottile and P. Ballone, Phys. Rev. B64, 045105(2001)[Fixed-node][DMC][Closed-shell][Jellium sphere]; A. C. Cancio, M. Y. Chou and R. Q. Hood, Phys. Rev. B64, 115112(2001)[VMC][Exchange-correlation hole]; A. J. Williamson, R. Q. Hood and J. C. Grossman, Phys. Rev. Lett., Vol. 87, No. 24, 246406(2001)[QMC][Linear-scaling]
2002: M. C. Gordillo, J. Boronat and J. Casulleras, Phys. Rev. B65, 014503(2002)[DMC][Isotopic][Hydrogen adsorption][Nanotube]; D. Bressanini and G. Morosi, J. Chem. Phys., Vol. 116, No. 13, 5345(2002)[Robust wave function optimization][QMC]; F. Schautz and Heinz-Jürgen Flad, J. Chem. Phys., Vol. 116, No. 17, 7389(2002)[DMC][Selective correlation]
2003: S. Zhang and H. Krakauer, Phys. Rev. Lett., Vol. 90, No. 13, 136401(2003)[QMC][Phase-free random walk][Slater determinant]; M. Casalegno, M. Mella and A. M. Rappe, J. Chem. Phys., Vol. 118, No. 16, 7193(2003)[Accurate force][QMC][Pulay's correction][Energy minimization]; R. Q. Hood, P. R. C. Kent, R. J. Needs and P. R. Briddon, Phys. Rev. Lett., Vol. 91, No. 7, 076403(2003)[QMC][Optical][Diffusive][Vacancy defect]; M. Casula and S. Sorella, J. Chem. Phys., Vol. 119, No. 13, 6500(2003)[Geminal WF][Jastrow correlation]; N. Umezawa and S. Tsuneyuki, J. Chem. Phys., Vol. 119, No. 19, 10015(2003)[Transcorrelated method]; J. M. Matxain, J. M. Ugalde, M. D. Towler and R. J. Needs, J. Phys. Chem. A, 107, 10004(2003)[CASINO][Stability][Aromaticity][Ring]; R. Assaraf and M. Caffarel, J. Chem. Phys., Vol. 119, No. 20, 10536(2003)[Zero-variance][Zero bias][Observable][Force]; R. Maezono, M. D. Towler, Y. Lee and R. J. Needs, Phys. Rev. B68, 165103(2003)[DMC][VMC][CASINO]; M. Nekovee, W. M. C. Foulkes and R. J. Needs, Phys. Rev. B68, 235108(2003)[Strongly inhomogeneous electron gas]
2004: F. V. Prudente, L. S. Costa and P. H. Acioli, J. Phys. Chem. A, 108, 1305(2004)[Guiding function][Correlation function][Vibrational excited states]; F. Operetto and F. Pederiva, Phys. Rev. B69, 024203(2004)[VMC][Vacancy formation energy][Solid para-H₂][Shadow wave function]; M. Vogt, R. Zimmermann and R. J. Needs, Phys. Rev. B69, 045113(2004)[Spectral moment][Homogeneous electron gas]; J. Boronat, C. Cazorla, D. Colognesi and M. Zoppi, Phys. Rev. B69, 174302(2004)[Quantum hydrogen][Vibrational dynamics][Neutron-scattering][VMC]; A. Scemama, P. Chaquin and M. Caffarel, J. Chem. Phys., Vol. 121, No. 4, 1725(2004)[Electron pair localization function][Practical tool][Visualize]; D. Bressanini, G. Morosi, S. Tarasco and A. Mira, J. Chem. Phys., Vol. 121, No. 8, 3446(2004)[Delayed rejection VMC]; C. Pierleoni, D. M. Ceperley and M. Holzmann, Phys. Rev. Lett., Vol. 93, No. 14, 146402(2004)[Coupled electron-ion][Dense metallic]; N. Umezawa and S. Tsuneyuki, J. Chem. Phys., Vol. 121, No. 15, 7070(2004)[Transcorrelated VMC][Excited electronic state]; K. Hongo, R. Maezono, Y. Kawazoe, H. Yasuhara, M. D. Towler and R. J. Needs, J. Chem. Phys., Vol. 121, No. 15, 7144(2004)[Hund's multiplicity rule]; B. Hetenyi, L. Brualla and S. Fantoni, Phys. Rev. Lett., Vol. 93, No. 17, 170202(2004)[Two-body DFT][Fermionic many-body system]; D. Alfe and M. J. Gillan, Phys. Rev. B70, 161101(R)(2004)[Efficient localized basis set][Condensed matter]; D. Alfe, M. J. Gillan, M. D. Towler and R. J. Needs, Phys. Rev. B70, 214102(2004)[VMC][DMC]; N. D. Drummond, M. D. Towler and R. J. Needs, Phys. Rev. B70, 235119(2004)[Jastrow correlation factor]
2005: S. Chiesa, D. M. Ceperley and S. Zhang, Phys. Rev. Lett., Vol. 94, No. 3, 036404(2005)[Accurate][Efficient][Simple][Force]; J. C. Grossman and L. Mitas, Phys. Rev. Lett., Vol. 94, No. 5, 056403(2005); C. J. Umrigar and C. Fillippi, Phys. Rev. Lett., Vol. 94, No. 15, 150201(2005)[Many-body wave function][Variance optimization]; F. A. Reboredo and A. J. Williamson, Phys. Rev. B71, 121105(2005)[Optimized nonorthogonal localized orbital][Linear scaling]; A. Ma, M. D. Towler, N. D. Drummond and R. J. Needs, J. Chem. Phys., Vol. 122, No. 22, 224322(2005)[Adding electron-nucleous cusp][Gaussian orbital]; N. Umezawa, S. Tsuneyuki, T. Ohno, K. Shiraishi and T. Chikyo, J. Chem. Phys., Vol. 122, No. 22, 224101(2005)[Practical treatment][Three-body interaction][Transcorrelated VMC]; D. Alfe and M. J. Gillan, "Schottky defect formation energy in MgO calculated by diffusion Monte Carlo", Phys. Rev. B71, 220101(R)(2005)[Schottky defect formation energy][DMC]; M. W. Lee, M. Mella and A. M. Rappe, J. Chem. Phys., Vol. 122, No. 24, 244103(2005)[Atomic force][Vibration][Anharmonicity]; A. Ghosal, et. al., Phys. Rev. B71, 241306(R)(2005)[Interaction effect][Mesoscopic regime][Irregular quantum dot]; D. Alfe, et. al., Phys. Rev. B72, 014114(2005)[CASINO][B1-B2 phase transition][Structural]; S. Fantoni, R. Guardiola, J. Navarro and A. Zuker, J. Chem. Phys., Vol. 123, No. 5, 054503(2005)[DMC][Spectra][Mixed][Droplet]; M. Caffarel, J. Daudey, J. Heully and A. Ramirez-Solis, J. Chem. Phys., Vol. 123, No. 9, 094102(2005)[FN-DMC][Accurate all-electron QMC]; N. D. Drummond and R. J. Needs, Phys. Rev. B72, 085124(2005)[Variance-minimization][Optimizing Jastrow factor]; P. Umari, A. J. Wiliamson, G. Galli and N. Marzari, Phys. Rev. Lett., Vol. 95, No. 20, 207602(2005)[Dielectric response][Periodic system][Berry-phase][CASINO]
2006: L. G. Gurtubay, N. D. Drummond, M. D. Towler and R. J. Needs, J. Chem. Phys., Vol. 124, No. 2, 024318(2006)[CASINO][Dissociation energy][Three-electron hemibonded radical cationic dimer]; A. Bande, et. al., J. Chem. Phys., Vol. 124, No. 11, 114114(2006)[FN-DNC][VMC][Rydberg state]; M. Bajdich, L. Mitas, G. Drobny, L. K. Wagner and K. E. Schmidt, Phys. Rev. Lett., Vol. 96, No. 13, 130201(2006)[Pfaffian pairing wave function]; N. D. Drummond, et. al., J. Chem. Phys., Vol. 124, No. 22, 224104(2006)[Ion]; L. Mitas, Phys. Rev. Lett., Vol. 96, No. 24, 240402(2006)[Fermion node][Nodal cell]; T. Oyamada, K. Hongo, Y. Kawazoe and H. Yasuhara, J. Chem. Phys., Vol. 125, No. 1, 014101(2006)[CASINO][Influence of correlation][Interpretation of Hund's multiplicity rule]; A. C. Cancio and M. Y. Chou, Phys. Rev. B74, 081202(R)(2006)[Beyond the local approximation to exchange and correlation][Laplacian of the density]; N. A. Benedek, et al., J. Chem. Phys., Vol. 125, No. 10, 104302(2006)[VMC][DMC][Dissociation energy]; A. Scemama, T. Lelievre, G. Stoltz and E. Cances, J. Chem. Phys., Vol. 125, No. 11, 114105(2006)[Efficient sampling algorithm][VMC]; E. R. Batista, et al., Phys. Rev. B74, 121102(R)(2006)[CHAMP][Comparison][Screened hybrid DFT][DMC][Total energy][Phase][Defect]; M. Casula, Phys. Rev. B74, 161102(R)(2006)[Beyond the locality approximation][Standard DMC]; K. T. Delaney, C. Pierleoni and D. M. Ceperley, Phys. Rev. Lett., Vol. 97, No. 23, 235702(2006)[CEIMC][High-pressure molecular atomic crossover][Fluid hydrogen]
2007: R. Maezono, A. Ma, M. D. Towler and R. J. Needs, Phys. Rev. Lett., Vol. 98, No. 2, 025701(2007)[EOS][Raman frequency][CASINO][CASTEP]; L. K. Wagner and L. Mitas, J. Chem. Phys., Vol. 126, No. 3, 034105(2007)[VMC][DMC][RMC][QWALK][Energetics][Dipole moment][; J. E. Vincent, J. Kim and R. M. Martin, Phys. Rev. B75, 045302(2007)[Optical gap][Nanocluster][Core-polarization potential]; L. V. Markic, J. Boronat and J. Casulleras, Phys. Rev. B75, 064506(2007)[Spin-polarized]; J. Toulouse and C. J. Umrigar, J. Chem. Phys., Vol. 128, No. 8, 084102(2007)[Optimization of QMC wave function][Energy minimization]; K. Haule, Phys. Rev. B75, 155113(2007)[Impurity solver][Cluster DMFT][Adjustable cluster base]; J. Kussmann, H. Riede and C. Ochsenfeld, Phys. Rev. B75, 165107(2007)[Density matrix-based][VQMC][Asymptotically linear scaling behavior][Local energy]; R. Prasad, N. Umezawa, D. Domin, R. Salomon-Ferrer and W. A. Lester, Jr., J. Chem. Phys., Vol. 126, No. 16, 164109(2007)[First-row atoms][Transcorrelated VMC trial function]; R. Maezono, H. Watanabe, S. Tanaka, M. D. Towler and R. J. Needs, Journal of the Physical Society of Japan, Vol. 76, No. 6, 064301(2007)[FMO-QMC][HFVMC]; M. D. Brown, J. R. Trail, P. L. Rios and R. J. Needs, J. Chem. Phys., Vol. 126, No. 22, 224110(2007)[Energies of the first row atoms]; J. Toulouse, R. Assaraf and C. J. Umrigar, J. Chem. Phys., Vol. 126, No. 24, 244112(2007)[Zero-variance][Zero-bias][QMC estimator][Spherically and system-averaged pair density]; B. Wood, et. al., Phys. Rev. B76, 035403(2007)[CASINO][Surface energy of an electron gas]; A. I.Duff and J. F. Annett, Phys. Rev. B76, 115113(2007)[Variation QMC][LSDA][SIC-LSDA solution]; J. Kussmann and C. Ochsenfeld, Phys. Rev. B76, 115115(2007)[Electron-nuclear cusp][Gaussian basis][Molecular QMC]; R. Gaudoin and J. M. Pitarke, , Phys. Rev. Lett., Vol. 99, No. 12, 126406(2007)[Hellman-Feynman operator sampling][DMC]; I. P. Christov, J. Chem. Phys., Vol. 127, No. 13, 134110(2007)[TDQMC][Stochastic quantization]; I. G. Gurtubay and R. J. Needs, J. Chem. Phys., Vol. 127, No. 12, 124306(2007)[CASINO][CRYSTAL98][Dissociation enenrgy][Water dimer]; N. D. Drummond and R. J. Needs, Phys. Rev. Lett., Vol. 99, No. 16, 166401(2007)[CASINO][vdW interaction][Thin metallic wires and layers]
2008: J. Kolorenc and L. Mitas, Phys. Rev. Lett., Vol. 101, No. 18, 185502(2008)[Pressure]
2013: S. Tanaka, Journal of the Physical Society of Japan, Vol. 82, No. 7, 075001 (2013)[VMC][Inclusion of Orbital Correlations]

Exact Exchange関連 [目次へ ]

1993: E. Engel and S. H. Vosko, Phys. Rev. B47, 13164(1993)
1995: T. Kotani and H. Akai, Phys. Rev. B52, 17153(1995)
1996: A. Corling, Phys. Rev. B53, 7024(1996); M. Springer, P. S. Svendsen and U. von Barth, Phys. Rev. B54, 17392(1996)
1997: A. Holas and N. H. March, Phys. Rev. B55, 1295(1997); M. Stadele, J. A. Najewski, P. Vogl and A. Gorling, Phys. Rev. Lett., Vol. 79, No. 11, 2089(1997)
1998: A. N. Andriotis, Phys. Rev. B58, 15300(1998); M. Städele, M. Moukara, J. A. Majewski, P. Vogl and A. Görling, Phys. Rev. B59, 10031 (1999)
1999: M. Springborg and J. P. Dahl, J. Chem. Phys., Vol. 110, No. 19, 9360(1999)[Exact and approximate]; S. Ivanov, S. Hirata and R. J. Bartlett, Phys. Rev. Lett., Vol. 83, No. 26, 5455(1999)[Finite-basis-set]; A. Görling, Phys. Rev. Lett., Vol. 83, No. 26, 5459(1999)[New KS][Exact Local KS exchange potential]
2001: E. J. Baerends, Phys. Rev. Lett., Vol. 87, No. 13, 133004(2001)[Dissociated H₂]; A. Fleszar, Phys. Rev. B₆₄, 245204(2001)[LDA][GW][Exact-exchange][sp semiconductor]
2002: Yong-Hoon Kim and A. Görling, Phys. Rev. B66, 035114(2002)[Insulator][Long-wavelength behavior]
2003: S. Rigamonti, F. A. Reboredo and C. R. Proetto, Phys. Rev. B68, 235309(2003)[Strongly inhomogeneous electron gas]
2004: R. J. Magyar, A. Fleszar and E. K. U. Gross, Phys. Rev. B69, 045111(2004)[Noble-gas solid]
2005: A. I. Al-Sharif, Solid State Communications 135, 515(2005)[SFHIngX][Structural phase transition][High pressure][Exact exchange]; S. Sharma, J. K. Dewhurst and C. Ambrosch-Draxl, Phys. Rev. Lett., Vol. 95, No. 13, 136402(2005)[All-electron EXX][Effect of core-valence interaction][Band-gap]; A. Hesselmann and F. R. Manby, J. Chem. Phys., Vol. 123, No. 16, 164116(2005)[Efficient Exact EX]
2006: F. Bruneval, et al., J. Chem. Phys., Vol. 124, No. 14, 144113(2006)[Beyond time-dependent exact exchange][Long-range correlation]; S. Rohra, E. Engel and A. Görling, Phys. Rev. B74, 045119(2006)[1D periodic electronic system]
2007: P. Carrier, S. Rohra and A. Görling, Phys. Rev. B75, 205126(2007)[General treatment][Singularity][HF]; D. Bokhan and R. J. Bartlett, J. Chem. Phys., Vol. 127, No. 17, 174102(2007)[Hyperpolarizability]
2008: M. Hellgren and U. von Barth, Phys. Rev. B78, 115107(2008)[Linear density response function][Time-dependent]
2011: M. Betzinger, C. Friedrich, S. Blügel and A. Görling, Phys. Rev. B83, 045105(2011)[Local exact exchange potential][All-electron FLAPW][Comparison with PS results]
2015: F. Tran, P. Blaha, M. Betzinger and S. Blügel, Phys. Rev. B91, 165121(2015)[Comparison][Exact and semilocal][All-electron]

Optimized Effective Potential関連 [目次へ]

1992: J. B. Krieger, Y. Li and G. J. Iafrate, Phys. Rev. A45, 101(1992)[KLI]
1995: D. M. Bylander and L. Kleinman, Phys. Rev. B52, 14566(1995)
1996: D. M. Bylander and L. Kleinman, Phys. Rev. B54, 7891(1996)
1998: T. Kotani, J. Phys.: Condens. Matter 10, 9241(1998)
1999: M. E. Casida, Phys. Rev. B59, 4694(1999); P. Süle, S. Kurth and V. E. V. Doren, Phys. Rev. B60, 5429(1999)[Orbital dependent exchange-only method]; I. V. Solovyev, Phys. Rev. B60, 8550(1999)[Extended Hubbard model]
2000: T. Kotani, J. Phys.: Condens. Matter 12, 2413(2000)[(TB)-LMTO-ASA][RPA][Frequency-dependent]; P. Süle, S. Kurth and V. Van Doren, J. Chem. Phys., Vol. 112, No. 17, 7355(2000)[Polymer]; M. S. Miao, Philosophical Magazine B, Vol. 80, No. 3, 409(2000)[HF][DFT]; J. Garza, J. A. Nichols and D. A. Dixon, J. Chem. Phys., Vol. 112, No. 18, 7880(2000)[SIC][Molecule]; M. S. Miao, Chemical Physics Letters 324, 447(2000)[Density-functional derivative][Exact orbital functional][OEP][KLI]
2001: S. Hirata, S. Ivanov, I. Grabowski, R. J. Bartlett, K. Burke and J. D. Talman, J. Chem. Phys., Vol. 115, No. 4, 1635(2001)[LCAO OEP][Uniquely?]
2002: S. Ivanov, S. Hirata and R. J. Barlett, J. Chem. Phys., Vol. 116, No. 4, 1269(2002)[Finite-basis-set][Exchange-only]; F. Aiga and T. Tada, Journal of the Physical Society of Japan, Vol. 71, No. 2, 470(2002)[KLI approximation][Degenerate orbital][LCAO]; I. Grabowski, S. Hirata, S. Ivanov and R. J. Bartlett, J. Chem, Phys., Vol. 116, No. 11, 4415(2002)[OEP-MBPT][Orbital-dependent correlation functional]; S. Hirata, S. Ivanov, I. Grabowski and R. J. Bartlett, J. Chem. Phys., Vol. 116, No. 15, 6468(2002)[TDOEP]; S. Hamel, M. E. Casida and D. R. Salahub, J. Chem. Phys., Vol. 116, No. 19, 8276(2002)[Exchange-only][Resolution-of-the-identity][Asymptotic correction]; W. Yang and Q. Wu, Phys. Rev. Lett., Vol. 89, No. 14, 143002(2002)[Direct method]
2003: S. Kümmel and J. Perdew, Phys. Rev. Lett., Vol. 90, No. 4, 043004(2003)[Simple iterative construction][Orbital functional][Exact exchange]; S. Kümmel and J. Perdew, Phys. Rev. B68, 035103(2003)[Orbital functional][Orbital shift][Exact KS-EX potential]; A. V. Arbuznikov and M. Kaupp, Chemical Physics Letters 381, 495(2003)[SCF implementation][Local kinetic energy density]
2004: S. Kümmel, L. Kronik and J. Perdew, Phys. Rev. Lett., Vol. 93, No. 21, 213002(2004)[Electrical response][Molecular chain][Exact KS exchange]
2005: F. A. Bulat, et. al., J. Chem. Phys., Vol. 123, No. 1, 014319(2005)[OEP-EXX][(Hyper)polarizability][Push-pull pi-conjugated system][Role of correlation]; S. Hirata, J. Chem. Phys., Vol. 123, No. 2, 026101(2005)[TDDFT][van der Waals forces]; Q. Wu, A. J. Cohen and W. Yang, J. Chem. Phys., Vol. 123, No. 13, 134111(2005)[Analytic energy gradient]
2006: K. Kosaka, Journal of the Physical Society of Japan, Vol. 75, No. 1, 014302(2006)[Simple iterative procedure][CDFT]; M. Payami, Phys. Rev. B73, 113106(2006)[Exact exchange-OEP][Self-compression][Stabilized jellium cluster]; V. N. Staroverov, G. E. Scuseria and E. R. Davidson, J. Chem. Phys., Vol. 124, No. 14, 141103(2006)[Hartree-Fock energies and densities]; S. Thanos and A. K. Theophilou, J. Chem. Phys., Vol. 124, No. 20, 204109(2006)[Overlap of the HF][Exact energy eigenstate]; A. D. Becke and E. R. Johnson, J. Chem. Phys., Vol. 124, No. 22, 221101(2006)[Simple effective potential]; D. Bokhan and R. J. Bartlett, Chemical Physics Letters 427, 466(2006)[Spin-polarized system][MBPT]; R. P. Muller and M. P. Desjarlais, J. Chem. Phys., Vol. 125, No. 5, 054101(2006)[Correlated wave function][OEP-GVB]; V. N. Staroverov, G. E. Scuseria and E. R. Davidson, J. Chem. Phys., Vol. 125, No. 8, 081104(2006)[Effective local potential][Orbital-dependent DF]
2007: A. W. Teale, A. J. Cohen and D. J. Tozer, J. Chem. Phys., Vol. 126, No. 7, 074101(2007)[Transition metal NMR][Chemical shift]; V. N. Glushkov and M. Levy, J. Chem. Phys., Vol. 126, No. 17, 174106(2007)[Individual low-lying excited state]; S. Sharma, et al., Phys. Rev. Lett., Vol. 98, No. 19, 196405(2007)[Noncollinear magnetism][Spin dynamics]; T. Heaton-Burgess, F. A. Bulat and W. Yang, Phys. Rev. Lett., Vol. 98, No. 25, 256401(2007)[Finite basis sets]; A. Hesselmann, A. W. Götz, F. D. Sala and A. Görling, J. Chem. Phys., Vol. 127, No. 5, 054102(2007)[Numerically stable OEP][Balanced Gaussian basis sets]; A. F. Izmaylov, V. N. Staroverov, G. E. Scuseria and E. R. Davidson, J. Chem. Phys., Vol. 127, No. 8, 084113(2007)[Self-consistent effective local potential]; C. Kollmar and M. Filatov, J. Phys. CHem., Vol. 127, No. 11, 114104(2007)[Accurate representation][Response function][Finite orbital basis sets]; F. A. Bulat, T. Heaton-Burgess, A. J. Cohen and W. Yang, J. Chem. Phys., Vol. 127, No. 17, 174101(2007)[Electron density][Finite basis sets]; I. Theophilou, S. Thanos and A. K. Theophilou, J. Chem. Phys., Vol. 127, No. 23, 234103(2007)[Spin contamination][HF]; D. P. Joubert, J. Chem. Phys., Vol. 127, No. 24, 244104(2007)[Uniqueness][Iterative solution]; M. Kodera, M. Miyasita, H. Shimizu, K. Higuchi and M. Higuchi, J. Phys. Soc. Jpn. 87, 014302(2018)[Renormalized Moller-Plesset Correlation Energy Functional][OEP]

Weighted Density Approximation関連 [目次へ]

1996: M. Sadd and M. P. Teter, Phys. Rev. B54, 13643(1996); J. P. A. Charlesworth, Phys. Rev. B53, 12666(1996)
1998: A. Rubaszek, Z. Szotek and W. M. Temmerman, Phys. Rev. B58, 11285(1998)[electron-positron correlation]
1999: C. N. Patra, J. Chem. Phys., Vol. 111, No. 21, 9832(1999); N. Marzari and D. J. Singh, Journal of Physics and Chemistry of Solids 61, 321(1999)[Dielectric]
2000: P. Garcia-Gonzalez, Phys. Rev. B62, 2321(2000)[WDA][ADA][Dimensional crossover]; N. Marzari and D. J. Singh, Phys. Rev. B62, 12724(2000)[Dielectric response]; P. Garcia-Gonzalez, J. E. Alvarellos, E. Chacon and P. Tarazona, Phys. Rev. B62, 16063(2000)[Image potential][Exchange-correlation]
2001: H. Stachowiak and E. Boronski, Phys. Rev. B64, 195116(2001)[Screening][Positron][Inhomogeneous electron gas]
2002: P. P. Rushton, D. J. Tozer and S. J. Clark, Phys. Rev. B65, 235203(2002)[Nonlocal DF]
2004: Z. Wu, et. al., Phys. Rev. B69, 085104(0024); Z. Wu, D. J. Singh and R. E. Cohen, Phys. Rev. B69, 193105(2004); Z. Wu, R. E. Cohen and D. J. Singh, Phys. Rev. B70, 104112(2004)[With LDA and GGA][Ferroelectric][Ground state property]
2007: D. B. Jochym and S. J. Clark, Phys. Rev. B76, 075411(2007)[Exchange-correlation hole][Metal surface][Nonlocal DFT]

TDLDA, TDDFT(Time Dependent LDA、Time Dependent Density Functional Theory〔Real Time DFTと呼称されることもある〕）[関連１][関連２][目次へ ]

1984: E. Runge and E. K. U. Gross, Phys. Rev. Lett., Vol. 52, No. 12, 997(1984)
1992: J. Theilhaber, Phys. Rev. B46, 12990(1992)
1994: J. F. Dobson, Phys. Rev. Lett., Vol. 73, No. 16, 2244(1994)
1996: M. Petersilka, U. J. Gossmann and E. K. U. Gross, Phys. Rev. Lett., Vol. 76, No. 8, 1212(1996); A. D. Corso, F. Mauri and A. Rubio, Phys. Rev. B53, 15638(1996)
1997: G. Vignale, C. A. Ullrich and S. Conti, Phys. Rev. Lett., Vol. 79, No. 24, 4878(1997); A. Banerjee and M. K. Harbola, Physics Letters A 236, 525(1997); R. van Leeuwen, Phys. Rev. Lett., Vol. 80, No. 6, 1280(1997)[TDDFT]
1998: S. J. A. van Gisbergen, J. G. Snijders and E. J. Baerends, J. Chem. Phys., Vol. 109, No. 24, 10644(1998), S. J. A. van Gisbergen, J. G. Snijders and E. J. Baerends, J. Chem. Phys., Vol. 109, No. 24, 10657(1998),
1999: P. Hessler, J. Park and K. Burke, Phys. Rev. Lett., Vol. 82, No. 2, 378(1999); O. Sugino and Y. Miyamoto, Phys. Rev. B59, 2579(1999); A. Gorling, H. H. Heinze, S. Ph. Ruzankin, M. Staufer and N. Rosch, J. Chem. Phys., Vol. 110, No. 6, 2785(1999)[Coupled KS]; A. N. Smogunov, L. I. Kurkina, S. I. Kurganskii and O. V. Farberovich, Surface Science 421, 237(1999); I. Vasiliev, S. Ogut and J. R. Chelikowsky, Phys. Rev. Lett., Vol. 82, No. 9, 1919(1999); W. Ku and A. G. Eguiluz, Phys. Rev. Lett., Vol. 82, No. 11, 2350(1999); S. Hirata and M. Head-Gordon, Chemical Physics Letters 302, 375(1999); S. Hirata, T. J. Lee and M. Head-Gordon, J. Chem. Phys., Vol. 111, No. 19, 8904(1999)[Tamm-Dancoff approximation]; J. B. Staunton, J. Poulter, B. Ginatempo, E. Bruno and D. D. Johnson, Phys. Rev. Lett., Vol. 82, No. 16, 3340(1999)[Magnetic]; R. van Leeuwen, Phys. Rev. Lett., Vol. 82, No. 19, 3863(1999); X. Gonze and M. Scheffler, Phys. Rev. Lett., Vol. 82, No. 22, 4416(1999); I. Campillo, A. Rubio and J. M. Pitarke, Phys. Rev. B59, 12188(1999)[RPA][FLAPW]; F. Aiga, T. Tada and R. Yoshimura, J. Chem. Phys., Vol. 111, No. 7, 2878(1999)[Quasienergy derivative method]; A. Puente and L. Serra, Phys. Rev. Lett., Vol. 83, No. 16, 3266(1999)[TDLSDA][2D Nanostructure]; C. Adamo and V. Barone, Chemical Physics Letters 314, 152(1999)[PBE0][Free radical]; S. Hirata and M. Head-Gordon, Chemical Physics Lettes 314, 291(1999)[Tamm-Dancoff approximation]
2000: V. Chernyak and S. Mukamel, J. Chem. Phys., Vol. 112, No. 8, 3572(2000)[Density-matrix][Nonadiabatic coupling][TDDFT]; D. J. Tozer and N. C. Handy, Phys. Chem. Chem. Phys., 2, 2117(2000)[Excitation]; C. Van Caillie and R. D. Amos, Phys. Chem. Chem. Phys., 2, 2123(2000)[Raman]; V. Chernyak, M. F. Schulz, S. Mukamel, S. Tretiak and E. V. Tsiper, J. Chem. Phys., Vol. 113, No. 1, 36(2000)[TDHF][TDDFT][Krylov-space algorithm]; J. B. Staunton, J. Poulter, B. Ginatempo, E. Bruno and D. D. Johnson, Phys. Rev. B62, 1075(2000)[Spin fluctuation][Nearly magnetic][TDDFT][ASA][Spin susceptibility]; N. Watanabe and M. Tsukada, Phys. Rev. B62, 2914(2000)[Fast and stable][Quantum electron dynamics]; K. Karlsson and A. Aryasetiawan, J. Phys.: Condens. Matter 12, 7617(2000)[Many body][Spin-wave excitation][Itinerant][Magnetic]; F. Kootstra, P. L. de Boeij and J. G. Snijders, Phys. Rev. B62, 7071(2000)[ADF-BAND][Application][Dielectric function]; K. Ohta, Chemical Physics Letters 329, 248(2000)[TDVP][Constraint]; N. L. Doltsinis and M. Sprik, Chemical Physics Letters 330, 563(2000)[CPMD][Excitation][Plane-wave]; O. V. Gritsenko, S. J. A. van Gisbergen, A. Görling and E. J. Baerends, J. Chem. Phys., Vol. 113, No. 19, 8478(2000)[Excitation][Dissociating][Adiabatic]; 宮本良之、杉野修、「電子励起後の原子移動と非断熱過程の第一原理計算」、固体物理、第３５巻、第１２号、９４７頁（２０００）[Atomic motion][Non-adiabatic][Excitation]; M. E. Casida and D. R. Salahub, J. Chem. Phys., Vol. 113, No. 20, 8918(2000)[Asymptotic correction][Molecular excitation]; K. Sturm and A. Gusarov, Phys. Rev. B62, 16474(2000)[Dynamical correlation][Electron gas]
2001: P. K. Chattaraj and B. Maiti, J. Phys. Chem. A, 105, 169(2001)[Reactivity dynamics][Atom-field interaction][Quantum fluid DF]; F. Kootstra, P. L. de Boeij, H. Aissa and J. G. Snijders, J. Chem. Phys., Vol. 114, No. 4, 1860(2001)[ADF-BAND][ZORA][Relativistic][Optical response]; T. Nakatsukasa and K. Yabana, J. Chem. Phys., Vol. 114, No. 6, 2550(2001)[Photoabsorption][Continuum molecule][Atomic cluster]; Chao-Ping Hsu, G. R. Fleming, M. Head-Gordon and T. Head-Gordon, J. Chem. Phys., Vol. 114, No. 7, 3065(2001)[Excitation energy transfer][Condensed media]; I. V. Tokatly and O. Pankratov, Phys. Rev. Lett., Vol. 86, No. 10, 2078(2001)[Many-body diagrammatic expansion][KS basis][Excited state]; T. A. Niehaus, S. Suhai, F. D. Sala, P. Lugli, M. Elstner, G. Seifert and Th. Frauenheim, , Phys. Rev. B63, 085108(2001)[TDDFT][TB][Response]; F. Furche, J. Chem. Phys., Vol. 114, No. 14, 5982(2001)[Density matrix][TDDF response theory]; M. Stener, P. Decleva and A. Görling, J. Chem. Phys., Vol. 114, No. 18, 7816(2001)[Photoionization][ALDA]; N. N. Matsuzawa, A. Ishitani, D. A. Dixon and T. Uda, J. Phys. Chem. A, 105, 4953(2001)[Photoabsorption][Vacuum ultraviolet region]; G. F. Bertsch, A. Schnell and K. Yabana, J. Chem. Phys., Vol. 115, No. 9, 4051(2001)[Electron-vibration coupling]; M. Cossi and V. Barone, J. Chem. Phys., Vol. 115, No. 10, 4708(2001)[Molecule][Liquid solition]; K. Capelle, G. Vignale and B. L. Györffy, Phys. Rev. Lett., Vol. 87, No. 20, 206403(2001)[Spin current][Spin dynamics]; J.-I. Iwata, K. Yabana and G. F. Bertsch, J. Chem. Phys., Vol. 115, No. 19, 8773(2001)[Real-space][Dynamic hyperpolarizability]; T. N. Todorov, J. Phys.: Condens. Matter 13, 10125(2001)[TD TB]
2002: Z. Qian and G. Vignale, Phys. Rev. Lett., Vol. 88, No. 5, 056404(2002)[Spin dynamics][TD-SDFT]; L. Reining, V. Olevano, A. Rubio and G. Onida, Phys. Rev. Lett., Vol. 88, No. 6, 066404(2002)[Excitonic effect]; I. V. Tokatly, R. Stubner and O. Pankratov, Phys. Rev. B65, 113107(2002)[Many-body diagrammatic expansion][Exchange-correlation kernel]; M. Stener, Chemical Physics Lettes, 356, 153(2002)[Photoionization]; H. H. Heinze, F. D. Sala and A. Görling, J. Chem. Phys., Vol. 116, No. 22, 9624(2002)[Dynamic hyperpolarizability tensor]; N. T. Maitra, K. Burke and C. Woodward, Phys. Rev. Lett., Vol. 89, No. 2, 023002(2002)[Memory in TDDFT]; P. Hessler, N. T. Maitra and K. Burke, J. Chem. Phys., Vol. 117, No. 1, 72(2002)[Correlation]; N. T. Maitra and K. Burke, Chemical Physics Letters 359, 237(2002)[Floquet formulation][Time-periodic potential]; Yong-Hoon Kim and A. Görling, Phys. Rev. Lett., Vol. 89, No. 9, 096402(2002)[Excitonic optical spectrum][Exact-exchange kernel]; R. Baer, Chemical Physics Letters 364, 75(2002)[Non-adiabatic coupling]; F. Furche and R. Ahlrichs, J. Chem. Phys., Vol. 117, No. 16, 7433(2002)[Adiabatic TDDFT][Excited state]; Y. Yamaguchi, J. Chem. Phys., Vol. 117, No. 21, 9688(2002)[DMol3][CASTEP][ADF][Fully pi-conjugated]; N. Watanabe and M. Tsukada, Phys. Rev. B65, 036705(2002)[Efficient method][Quantum electron dynamics]; F. Aryasetiawan and O. Gunnarsson, Phys. Rev. B66, 165119(2002)[EX-kernel]; A. Tsolakidis, D. Sanchez-Portal and R. M. Martin, Phys. Rev. B66, 235416(2002)[Optical response][Atomic cluster][Local orbital]
2003: H. Appel, E. K. U. Gross and K. Burke, Phys. Rev. Lett., Vol. 90, No. 4, 043005(2003)[Excitation]; Z. Qian, A. Constantinescu and G. Vignale, Phys. Rev. Lett., Vol. 90, No. 6, 066402(2003)[Solving the Ultranonlocality problem]; J. Hutter, J. Chem. Phys., Vol. 118, No. 9, 3928(2003)[Excited state][Nuclear force][Tamm-Dancoff approximation][Plane wave basis set]; I. V. Tokatly and O. Pankratov, Phys. Rev. B67, 201103(R)(2003)[Local exchange-correlation vector potential with memory][Generalized hydrodynamics approach]; M. A. L. Marques, X. Lopez, D. Varsano, A. Castro and A. Rubio, Phys. Rev. Lett., Vol. 90, No. 25, 258101(2003)[Biological chromophore][Gree fluorescent protein]; F. Sottile, V. Olevano and L. Reining, Phys. Rev. Lett., Vol. 91, No. 5, 056402(2003)[Parameter-free][Response function]; A. Dreuw, J. L. Weisman and M. Head-Gordon, J. Chem. Phys., Vol. 119, No. 6, 2943(2003)[Long-range charge-transfer excited state][Non-local exchange]; L. X. Benedict, et. al., Phys. Rev. B68, 085310(2003)[Optical absorption][Cluster][Bethe-Salpeter equation vs TDLDA]; S. Tretiak and V. Chernyak, J. Chem. Phys., Vol. 119, No. 17, 8809(2003)[Resonant nonlinear polarization]; C. Y. Yam, S. Yokojima and G. Chen, J. Chem. Phys., Vol. 119, No. 17, 8794(2003)[Localized-density matrix]; So Hirata, et. al., J. Phys. Chem. A, 107, 10154(2003)[Self-contained asymptotic correction][EX potential]; C. Yam, S. Yokojima and G. Chen, Phys. Rev. B68, 153105(2003)[Linear-scaling]; L. Bernasconi, M. Sprik and J. Hutter, J. Chem. Phys., Vol. 119, No. 23, 12417(2003)[Charge-transfer][Intramolecular electronic excitation]; A. Marini, R. D. Sole and A. Rubio, Phys. Rev. Lett., Vol. 91, No. 25, 256402(2003)[Bound exciton][Optical][Energy-loss spectra]; A. Wasserman, N. T. Maitra and K. Burke, Phys. Rev. Lett., Vol. 91, No. 26, 263001(2003)[Accurate Rydberg excitation]
2004: P. K. Chattaraj and B. Maiti, J. Phys. Chem. A, 108, 658(2004)[Regioselectivity][Chemical reaction][Quantum fluid DF]; Y. Suzuki, T. Seideman and M. Stener, J. Chem. Phys.,Vol. 120, No. 3, 1172(2004)[Time-resolved photoelectron imaging]; N. T. Maitra, F. Zhang, R. J. Cave and K. Burke, J. Chem. Phys., Vol. 120, No. 13, 5932(2004)[Linear response][Double excitation]; X. Blase and P. Ordejon, Phys. Rev. B69, 085111(2004)[Dynamical screening and absorption][Strictly localized basis][Small clusters and molecules]; Y. Tawada, et. al., J. Chem. Phys., Vol. 120, No. 18, 8425(2004)[Long-range-corrected]; O. Berman and S. Mukamel, Phys. Rev. B69, 155104(2004)[Time-dependent quasiparticle CDFT][X-ray][Nonlinear response function]; S. Botti, et. al., Phys. Rev. B69, 155112(2004)[Long-range contribution][Exc kernel]; A. G. Borisov, D. Sanchez-Portal, R. D. Muino and P. M. Echenique, Chemical Physics Letters 393, 132(2004)[Dimensionality effect][TD screening]; L. Bernasconi, M. Sprik and J. Hutter, Chemical Physics Letters 394, 141(2004)[Hartree-Fock exchange][Charge transfer excitation][Solvated molecular system]; A. Castro, M. A. L. Marques and A. Rubio, J. Chem. Phys., Vol. 121, No. 8, 3425(2004)[Propagator][TD-KS equation]; X. Chu and A. Dalgarno, J. Chem. Phys., Vol. 121, No. 9, 4083(2004)[Linear response][Van der Waals coefficients]; J. Gao, W. Liu, Bo Song and C. Liu, J. Chem. Phys., Vol. 121, No. 14, 6658(2004)[Four-component relativistic][Exchange enegy]; A. Marini and A. Rubio, Phys. Rev. B70, 081103(2004)[Electron linewidth][Wide-gap insulator][Excitonic effect][GW]; Y. Kurzweil and R. Baer, J. Chem. Phys., Vol. 121, No. 18, 8731(2004)[TD exchange-correlation][CDFT][Memory]; R. Baer and D. Neuhauser, J. Chem. Phys., Vol. 121, No. 20, 9803(2004)[Real time linear response]; F. Wang and T. Ziegler, J. Chem. Phys., Vol. 121, No. 24, 12191(2004)[Noncollinear][Exchange-correlation potential]; R. Stubner, I. V. Tokatly and O. Pankratov, Phys. Rev. B70, 245119(2004)[Excitonic effect][Analytically solvable model]
2005: B. Jansik, et. al., J. Chem. Phys., Vol. 122, No. 5, 054107(2005)[Cubic response function]; M. E. Casida, J. Chem. Phys., Vol. 122, No. 5, 054111(2005)[Propagator correction][Adiabatic][Linear response]; F. Wang and T. Ziegler, J. Chem. Phys., Vol. 122, No. 7, 074109(2005)[Noncollinear exchange-correlation potential][Excitation energy]; T. Sawada and K. Ohno, Chemical Physics Letters 405, 234(2005)[Chemical reaction][Electronic double excitation]; M. Lein and S. Kümmel, Phys. Rev. Lett., Vol. 94, No. 14, 143003(2005)[Exact TD Exchange-Correlation potential][Strong-field]; K. Burke, R. Car and R. Gebauer, Phys. Rev. Lett., Vol. 94, No. 14, 146803(2005)[Electrical conductivity][Molecular device]; V. U. Nararov, J. M. Pitarke, C. S. Kim and Y. Takada, Phys. Rev. B71, 121106(2005)[Stopping power][Slow ion]; A. Wasserman, N. T. Maitra and K. Burke, J. Chem. Phys., Vo. 122, No. 14, 144103(2005)[Continuum state]; G. K. Chan and R. Finken, Phys. Rev. Lett., Vol. 94, No. 18, 183001(2005)[Classical fluid]; I. V. Tokatly, Phys. Rev. B71, 165104(2005)[Quantum many-body dynamics][Lagrangian frame][Equation of motion][Conservation low]; I. V. Tokatly, Phys. Rev. B71, 165105(2005)[TDDFT]; A. L. Ankudinov, Y. Takimoto and J. J. Rehr, Phys. Rev. B71, 165110(2005)[Combined BSE and TDDFT][X-ray absorption]; P. Cronstrand, Z. Rinkevicius, Yi Luo and H. Agren, J. Chem. Phys., Vol. 122, No. 22, 224104(2005)[Triplet-triplet absorption]; L. Jensen, J. Autschbach and G. C. Schatz, J. Chem. Phys., Vol. 122, No. 22, 224115(2005)[Finite lifetime effect][Polarizability]; N. T. Maitra, J. Chem. Phys., Vol. 122, No. 23, 234104(2005)[Undoing static correlation][Long-range charge transfer][; M. Krykunov and J. Autschbach, J. Chem. Phys., Vol. 123, No. 11, 114103(2005)[Optical rotation][Time-periodic magnetic-field-dependent basis function]; C. F. Craig, W. R. Duncan and O. V. Prezhdo, Phys. Rev. Lett., Vol. 16, 163001(2005)[Trajectory surface hopping][TDKS][Electron-nuclear dynamics]; D. Peng, W. Zou and W. Liu, J. Chem. Phys., Vol. 123, No. 14, 144101(2005)[TD-NRDFT][Zeroth-order regular approximation]; F. Wang and T. Ziegler, J. Chem. Phys., Vol. 123, No. 15, 154102(2005)[Simplified relativistic TDDFT][Excitation energies including spin-orbit coupling effect]; M. Mundt and S. Kümmel, Phys. Rev. Lett., Vol. 95, No. 20, 203004(2005)[Derivative discontinuity]; A. Scherz, et. al., Phys. Rev. Lett., Vol. 95, No. 25, 253006(2005)[Measuring the kernel][XAS]; U. von Barth, et al., Phys. Rev. B72, 235109(2005)[Conserving approximation]
2006: W. Hieringer and A. Görling, Chemical Physics Letters 419, 557(2006)[Failure of time-dependent density functional method][Excitation][Spatially separated system]; X. Qian, Ju Li, Xi Lin and S. Yip, Phys. Rev. B73, 035408(2006)[UPS][Real-time electron propagation][Molecular junction]; Y. Kurzweil and R. Baer, Phys. Rev. B73, 075413(2006)[Quantum memory effect][Dynamics of electrons][Cluster]; M. van Faassen and K. Burke, J. Chem. Phys., Vol. 124, No. 9, 094102(2006)[Quantum defect][True measure]; B. Walker, A. M. Saitta, R. Gebauer and S. Baroni, Phys. Rev. Lett., Vol. 96, No. 11, 113001(2006)[TD-DFPT][Optical spectroscopy]; Y. Tateyama, N. Oyama, T. Ohno and Y. Miyamoto, J. Chem. Phys., Vol. 124, No. 12, 124507(2006)[Real-time propagation][Ring-opening transformation][Photoexcited]; I. Tavernelli, Phys. Rev. B73, 094204(2006)[Electron density response][Liquid water]; B. F. Habenicht, C. F. Craig and O. V. Prezhdo, Phys. Rev. Lett., Vol. 96, No. 18, 187401(2006)[Time-domain][FSSH-TDKS][Hole relaxation dynamics][Single-wall semiconducting]][Nanotube]; M. L. Tiago and J. R. Chelikowsky, Phys. Rev. B73, 205334(2006)[Optical excitation][Organic molecule][Cluster][Defect][GW+BSE][Green's function]; J. Neugebauer, O. Gritsenko and E. J. Baerends, J. Chem. Phys., Vol. 124, No. 21, 214102(2006)[Assessment][Simple correlation][Long-range charge-transfer problem]; C. G. Sanchez, et. al., J. Chem. Phys., Vol. 124, No. 21, 214708(2006)[Molecular conduction][More than the Landauer approach]; E. Livshits and R. Baer, J. Phys. Chem. A, 110, 8443(2006)[Coulomb explosion]; C. A. Ullrich and I. V. Tokatly, Phys. Rev. B73, 235102(2006)[Nonadiabatic electron dyanmics]; J. Tao and G. Vignale, Phys. Rev. Lett., Vol. 97, No. 3, 036403(2006)[Beyond LDA]; J. Guan, F. Wang, T. Ziegler and H. Cox, J. Chem. Phys., Vol. 125, No. 4, 044314(2006)[Electronic potential energy curve][Excitation spectrum]; M. L. del Puerto, M. L. Tiago and J. R. Chelikowsky, Phys. Rev. Lett., Vol. 97, No. 9, 096401(2006)[GW-BSE][Excitonic effect][Optical][Passivated][Cluster]; Y. Miyamoto, A. Rubio and D. Tomanek, Phys. Rev. Lett., Vol. 97, No. 12, 126104(2006)[FPSEID][TDDFT-MD][Real-time][Excited carrier][Nanotube]; C. Hu, O. Sugino and Y. Miyamoto, Phys. Rev. A74, 032508(2006)[Modified linear response][Rydberg and charge-transfer excitations]; F. Wilken and D. Bauer, Phys. Rev. Lett., Vol. 97, No. 20, 203001(2006)[Adiabatic approximation][Correlation function][Ionization process]; M. Lindenblatt and P. Pehlke, Surface Science 600, 5068(2006)[Isotope effect][Chemicurrent]; H. Weissker, et al., Phys. Rev. Lett., Vol. 97, No. 23, 237602(2006)[Signatures of short-range many-body effects][Dielectric function][Finite momentum transfer]; C. A. Ullrich, J. Chem. Phys., Vol. 125, No. 23, 234108(2006)[Beyond the adiabatic approximation][Two-electron model]; A. Ye and J. Autschbach, J. Chem. Phys., Vol. 125, No. 23, 234101(2006)[Static and dynamic first hyperpolarizabilities][Quadratic response theory][Local contribution][Natural bond order analysis]
2007: E. Tapavicza, I. Tavernelli and U. Rothlisberger, Phys. Rev. Lett., Vol. 98, No. 2, 023001(2007)[Trajectry surface hopping][Linear response]; M. Krykunov and J. Autschbach, J. Chem. Phys., Vol. 126, No. 2, 024101(2007)[Static and dynamic linear response]; C. Hu and O. Sugino, J. Chem. Phys., Vol. 126, No. 7, 074112(2007)[Average excitation energy][TDDF response theory]; O. Vahtras and Z. Rinkevicius, J. Chem. Phys., Vol. 126, No. 11, 114101(2007)[General excitation]; I. V. Tokatly, Phys. Rev. B75, 125105(2007)[Time-dependent deformation functional theory]; F. Wang, C. Y. Yam, G. Chen and K. Fan, J. CHem. Phys., Vol. 126, No. 13, 134104(2007)[Density matrix][Solution][Linear response][Real time domain]; J. Neugebauer, J. Chem. Phys., Vol. 126, No. 13, 134116(2007)[Coupling][Electronic transition][Subsystem formulation]; X. Andrade, S. Botti, M. A. L. Marques and A. Rubio, J. Chem. Phys., Vol. 126, No. 18, 184106(2007)[Dynamic (hyper)polarizability]; J. Yan, Z. Yuan and S. Gao, Phys. Rev. Lett., Vol. 98, No. 21, 216602(2007)[End and central plasmon resonance][Linear atomic chain][OCTOPUS]; X. Zheng, F. Wang, C. Y. Yam, Y. Mo and G. Chen, Phys. Rev. B75, 195127(2007)[Open system]; F. Wang, C. Yung and G. Chen, J. Chem. Phys., Vol. 126, No. 24, 244102(2007)[Localized density matrix method][Dynamic hyperpolarizability]; M. Grüning and X. Gonze, Phys. Rev. B76, 035126(2007)[Macroscopic limit][ALDA][Exchange-correlation kernel]; M. van Faassen, A. Wasserman, E. Engel, F. Zhang and K. Burke, Phys. Rev. Lett., Vol. 99, No. 4, 043005(2007)[e-H scattering]; C. Hu, H. Hirai and O. Sugino, J. Chem. Phys., Vol. 127, No. 6, 064103(2007)[Nonadiabatic coupling][Casida formalism][Practical scheme][Modified linear response]; E. Orestes, K. Capelle, A. B. F. da Silva and C. A. Ullrich, J. Chem. Phys., Vol. 127, No. 12, 124101(2007)[Generator coordinate method][Memory made simple]; M. Seth and T. Ziegler, J. Chem. Phys., Vol. 127, No. 13, 134108(2007)[Formulation of magnetically perturbed TDDFT]; B. Walker and R. Gebauer, J. Chem. Phys., Vol. 127, No. 16, 164106(2007)[USPP]; J. Tao, G. Vignale and I. V. Tokatly, Phys. Rev. B76, 195126(2007)[Derivation of gradient-corrected dynamical exchange-correlation potential]
2009: K. Taguchi, J. Haruyama and K. Watanabe, Journal of the Physical Society of Japan, Vol. 78, No. 9, 094707(2009)[Laser-driven molecular dissociation][MD simulation]
2013: Y. Uematsu and A. Yoshimori, Journal of the Physical Society of Japan, Vol. 82, No. 1, 013001(2013)[Polarization relaxation][External field]

SIC（自己相互作用補正）[関連] [目次へ]

1993: T. Miyazaki, K. Terakura and Y. Ishii, Phys. Rev. B48, 16992(1993)
1995: M. Arai and T. Fujiwara, Phys. Rev. B51, 1477(1995)
1996: A. Svane, Phys. Rev. B53, 4275(1996)
1997: Y. Kubo, Y. Sakurai, Y. Tanaka, T. Nakamura, H. Kawata and N. Shiotani, Journal of the Physical Society of Japan, Vol. 66, No. 9, 2777(1997)[FLAPW][SIC][Compton profile][Electron momentum density][Synchrotron radiation]
1999: D. L. Price, Phys. Rev. B60, 10588(1999)[FP-LMTO][on-site SIC]
2001: J. Garza, R. Vargas, J. A. Nichols and D. A. Dixon, J. Chem. Phys., Vol. 114, No. 2, 639(2001)[Orbial energy analysis][Exchange-only]; T. F. Jiang, Xiao-Min Tong and Shih-I Chu, Phys. Rev. B63, 045317(2001)[OEP/SIC][Self-interaction-free][Spherical and vertical quantum dots]; S. Patchkovskii, J. Autschbach and T. Ziegler, J. Chem. Phys., Vol. 115, No. 1, 26(2001)[Magnetic][Prediction][Curing difficult]
2002: V. Polo, J. Gräfenstein, E. Kraka and D. Cremer, Chemical Physics Letters 352, 469(2002)[Influence][Self-interaction error][DFT exchange hole]; S. Patchkovskii and T. Ziegler, J. Che. Phys., Vol. 116, No. 18, 7806(2002)["Difficult" reaction barrier]
2003: J. M. Herbert and J. E. Harriman, Chemical Physics Letters 382, 142(2003)[Natural orbital functional theory]
2004: C. M. Aerts, et. al., Phys. Rev. B69, 045115(2004)[SIC-LSD][Half-metallic to insulator]; J. Gräfenstein, E. Kraka and D. Cremer, J. Chem. Phys., Vol. 120, No. 2, 524(2004)[Self-interaction error][Dissociating radical cations][Dissociation limit]; O. A. Vydrov and G. E. Scuseria, J. Chem. Phys., Vol. 121, No. 17, 8187(2004)[Perdew-Zunger SIC][Thermochemical performance]; E. Arola, et. al., Phys. Rev. B70, 235127(2004)[SIC relativistic theory][Magnetic scattering][X-ray]
2005: O. A. Vydrov and G. E. Scuseria, J. Chem. Phys., Vol. 122, No. 18, 184107(2005)[Ionization potential][Electron affinity]; M. Lüders, et. al., Phys. Rev. B71, 205109(2005)[Multiple scattering theory]; M. d'Avezac, M. Calandra and F. Mauri, Phys. Rev. B71, 205210(2005)[Hole-trapping]; I. Ciofini, C. Adamo and H. Chermette, J. Chem. Phys., Vol. 123, No. 12, 121102(2005)[Self-interaction error][ADSIC][BLA]
2006: P. Mori-Sanchez, A. J. Cohen and W. Yang, J. Chem. Phys., Vol. 124, No. 9, 091102(2006)[Self-interaction-free exchange-correlation functional][Thermochemistry][Kinetics]; O. A. Vydrov, et. al., J. Chem. Phys., Vol. 124, No. 9, 094108(2006)[PZ SIC][Scaling down][Many-electron region]; O. A. Vydrov and G. E. Scuseria, J. Chem. Phys., Vol. 124, No. 19, 191101(2006)[Simple method][Selectively scale down]; L. Petit, et al., Phys. Rev. Lett., Vol. 97, No. 14, 146405(2006)[Ground state valency][Spin configuration][Ni ion][Jahn-Teller]; A. Svane, N. E. Christensen, L. Petit, Z. Szotek and W. M. Temmerman, Phys. Rev. B74, 165204(2006)[Rare-earth impurities]; P. Mori-Sanchez, A. J. Cohen and W. Yang, J. CHem. Phys.,Vol. 125, No. 20, 201102(2006)[Many-electron self-interaction error][Approximate DF]
2007: C. D. Pemmaraju, T. Archer, D. Sanchez-Portal and S. Sanvito, Phys. Rev. B75, 045101(2007)[Atomic-orbital-based approximate][Molecule][Solid]; G. I. Csonka, et al., J. Chem. Phys., Vol. 126, No. 24, 244107(2007)[Diminished gradient dependence][Constraint satisfaction]; D. Seo, Phys. Rev. B76, 033102(2007)[SIC in the LDA+U]; A. Akande and S. Sanvito, J. Chem. Phys., Vol. 127, No. 3, 034112(2007)[Exchange parameters]; A. Svane, L. Petit, Z. Szotek and W. M. Temmerman, Phys. Rev. B76, 115116(2007)[5f electron localization][Actinide]
2008: J. Messud, P. M. Dinh, P.-G. Reinhard and E. Suraud, Phys. Rev. Lett., Vol. 101, No. 9, 096404(2008)[TDDFT with a SIC]; A. Droghetti, C. D. Pemmaraju and S. Sanvito, Phys. Rev. B78, 140404(R)(2008)[Predicting d⁰ magnetism]

GW近似[関連 ] [目次へ]

1986: M. S. Hybertsen and S. G. Louie, Phys. Rev. B34, 5390(1986)
1997: M. S. Hybertsen and S. G. Louie, Phys. Rev. B35, 5585(1987)[PS]
1988: M. S. Hybertsen and S. G. Louie, Phys. Rev. B38, 4033(1988)[PS]; R. W. Godby, M. Schluter and L. J. Sham, Phys. Rev. B37, 10159(1988)
1990: N. Hamada, M. Hwang and A. J. Freeman, Phys. Rev. B41, 3620(1990)
1992: M. P. Surh, S. G. Louie and M. L. Cohen, Phys. Rev. B45, 8239(1992)[PS]
1993: J. E. Northrup, Phys. Rev. B47, 10032(1993)[PS]
1995: C. Kress, M. Fiedler, W. G. Schmidt and F. Bechstdt, Surface Science 331-333, 1152(1995); M. Rohlfing, P. Kruger and J. Pollmann, Phys. Rev. B52, 1905(1995)[PS]; A. Oschlies, R. W. Godby and R. J. Needs, Phys. Rev. B51, 1527(1995)[PS]; X. Blase, A. Rubio, S. G. Louie and M. L. Cohen, Phys. Rev. B51, 6868(1995)[PS]
1996: E. C. Ethridge, J. L. Fry and M. Zaider, Phys. Rev. B53, 3662(1996)[HF]; E. L. Shirley, Phys. Rev. B54, 7758(1996); R. Del Sole and R. Girlanda, Phys. Rev. B54, 14376(1996)
1997: L. Reining, G. Onida and R. W. Godby, Phys. Rev. B56, R4301(1997); A. Schindlmayr and R. W. Godby, Phys. Rev. Lett., Vol. 80, No. 8, 1702(1997)[Hedin's equation]; A. Schindlmayr, Phys. Rev. B56, 3528(1997)[Violation of particle number consevation]
1997, G₀W[TDLDA]: M. Hindgren and C.-O. Almbladh, Phys. Rev. B56, 12832(1997); S. Massidda, A. Continenza, M. Posternak and A. Baldereschi, Phys. Rev. B55, 13494(1997)[FLAPW]
1998: B. Holm and U. von Barth, Phys. Rev. B57, 2108(1998); K. A. Johnson and N. W. Ashcroft, Phys. Rev. B58, 15548(1998)
1999: B. Holm, Phys. Rev. Lett., Vol. 83, No. 4, 788(1999)[Total energy]; M. Oshikiri and F. Aryasetiawan, Phys. Rev. B60, 10754(1999)[LMTO]
2000: I. Campillo, V. M. Sikin, J. M. Pitarke, E. V. Chulkov, A. Rubio and P. M. Echenique, Phys. Rev. B61, 13484(2000)[Hot-electron lifetime]; T. Miyake, F. Aryasetiawan, H. Kino and K. Terakura, Phys. Rev. B61, 16491(2000)[LMTO]; M. Oshikiri and F. Aryasetiawan, Journal of the Physical Society of Japan, Vol. 69, No. 7, 2113(2000)[LMTO-ASA][Quasiparticle]; M. Rohlfing and S. G. Louie, Phys. Rev. B62, 4927(2000)[Electron-hole excitation][Optic]; P. van Gelderen, P. A. Bobbert, P. J. Kelly and G. Brocks, Phys. Rev. Lett., Vol. 85, No. 14, 2989(2000)[Parameter-free][Quasiparticle]; W. G. Aulbur, M. Städele and A. Görling, Phys. Rev. B62, 7121(2000)[Exact-exchange][Quasiparticle]; P. Sanchez-Friera and R. W. Godby, Phys. Rev. Lett., Vol. 85, No. 26, 5611(2000)[Efficient total energy][Self-energy model][SIGMA-GKS][MBPT]
2001: P. Garcia-Gonzalez and R. W. Godby, Phys. Rev. B63, 075112(2001)[Self-consisitent][Electron gas][Many-body perturbation]; E. K. Chang, X. Blase and S. G. Louie, "Quasiparticle band structure of lanthanum hydride", Phys. Rev. B64, 155108(2001)[Quasiparticle][GW]; Y. Takada, Phys. Rev. Lett., Vol. 87, No. 22, 226402(2001)[Vertex correction][Self-consistent][Quasiparticle][ARPES]; V. P. Zhukov, F. Aryasetiawan, E. V. Chulkov, I. G. de Gurtubay and P. M. Echenique, Phys. Rev. B64, 195122(2001)[Linear response dielectric function][Quasiparticle lifetime]; U. Hohenester, Phys. Rev. B64, 205305(2001)[optical absorption][Density-matrix][Bethe-Salpeter equation]
2002: A. Marini, G. Onida and R. Del Sole, Phys. Rev. Lett., Vol. 88, No. 1, 016403(2002)[Quasiparticle]; P. Garcia-Gonzalez and R. W. Godby, Phys. Rev. Lett., Vol. 88, No. 5, 056406(2002)[Many-body GW][Quasi-2D electron system][van der Waals force]; T. Kotani and M. van Schilfgaarde, Solid State Communications 121, 461(2002)[FP-LMTO][GW][Mixed-basis]; V. P. Zhukov, F. Aryasetiawan, E. V. Chulkov and P. M. Echenique, Phys. Rev. B65, 115116(2002)[LMTO-RPA-GW][Lifetime][Quasiparticle][Excitation][Scattering theory]; E. Aryasetiawan, T. Miyake and K. Terakura, Phys. Rev. Lett., Vol. 88, No. 16, 166401(2002)[Total energy][Many-body formulation][LW][RPA]; S. Ishii, K. Ohno, Y. Kawazoe and S. G. Louie, Phys. Rev. B65, 245109(2002)[Quasiparticle][Cluster]; Je-Luen Li, G.-M. Rignanese, E. K. Chang, X. Blase and S. G. Louie, Phys. Rev. B66, 035102(2002)[Metal-insulator transition]; J. Furthmüller, G. Cappellini, H.-Ch. Weissker and F. Bechstedt, Phys. Rev. B66, 045110(2002)[VASP-PAW][Huge supercells]; W. Ku and A. G. Eguiluz, Phys. Rev. Lett., Vol. 89, No. 12, 0126401(2002)[Band-gap problem][Semiconductor][Revisted][Effect of core states][Many-body self-consistency]; N. E. Zein and V. P. Antropov, Phys. Rev. Lett., Vol. 89, No. 12, 126402(2002)[Self-consistent Green function approach][Transition metal]; L. X. Benedict, C. D. Spataru and S. G. Louie, Phys. Rev. B66, 085116(2002)[Quasi particle][High electron temperature]; M. Oshikiri, F. Aryasetiawan, Y. Imanaka and G. Kido, Phys. Rev. B66, 125204(2002)[Quasiparticle effective-mass][Semiconductor]; M. Usuda, N. Hamada, T. Kotani and M. van Schilfgaarde, Phys. Rev. B66, 125101(2002)[FLAPW][LMTO][All-electron GW]; H. Kino, F. Aryasetiawan, K. Terakura and T. Miyake, Phys. Rev. B66, 121103(R)(2002)[LMTO-ASA][Abnormal quasiparticle shift]; A. Marini, R. Del Sole, A. Rubio and G. Onida, Phys. Rev. B66, 161104(2002)[Quasiparticle][d hole lifetime]; M. R. Bacelar, W. Shöne, R. Keyling and W. Ekardt, Phys. Rev. B66, 153101(2002)[Lifetime][Excited]
2003: A. Yamazaki and T. Fujiwara, Journal of the Phyiscal Society of Japan, Vol. 72, No. 3, 607(2003)[LMTO-ASA]; S. Ismail-Beigi and S. G. Louie, Phys. Rev. LEtt., Vol. 90, No. 7, 076401(2003)[Excited-state force][First-principles Green's function formalism]; C. Delerue, G. Allan and M. Lannoo, Phys. Rev. Lett., Vol. 90, NO. 7, 076803(2003)[Dimensionality-dependent self-energy correction][Semiconductor nanostructure]; S. Biermann, E. Aryasetiawan and A. Georges, Phys. Rev. Lett., Vol. 90, No. 8, 086402(2003)[Strongly correlated][Combining the GWA and DMFT]; W. G. Schmidt, S. Glutsch, P. H. Hahn and F. Bechstedt, Phys. Rev. B67, 085307(2003)[Efficient O(N₂)][Bethe-Salpeter equation]; S. Ögüt, R. Burdick, Y. Saad and J. R. Chelikowsky, Phys. Rev. Lett., Vol. 90, No. 12, 127401(2003)[Large dielectric matrices][GW-Bethe Salpeter]; V. P. Zhukov, E. V. Chulkov and P. M. Echenique, Phys. Rev. B68, 045102(2003)[FP-LMTO][Lifetime of d hole]
2004: G. Fratesi, G. P. Brivio and L. G. Molinari, Phys. Rev. B69, 245113(2004)[Many-body method][Infinite nonperiodic]; I. G. Gurtubay, J. M. Pitarke and P. M. Echenique, Phys. Rev. B69, 245106(2004)[Exchange and correlation effect][Relaxation of hot electrons]; V. P. Zhukov, E. V. Chulkov and P. M. Echenique, Phys. Rev. Lett., Vol. 93, No. 9, 096401(2004)[Lifetime][Excited electron][T-Matrix theory]; S. V. Faleev, M. van Schilfgaarde and T. Kotani, Phys. Rev. Lett., Vol. 93, No. 12, 126406(2004)[All-electron self-consistent GW][FL-LMTO]; V. P. Zhukov, et. al., Phys. Rev. B70, 233106(2004)[Lifetime][Excited electron][Experimental time-resolved photoemission][GW+T]
2005: N. Wang, M. Rohlfing, P. Krüger and J. Pollmann, Phys. Rev. B71, 045407(2005)[Femtosecond dynamics][Excited state][Adsorbed][Surface]; A. Fleszar and W. Hanke, Phys. Rev. B71, 045207(2005)[II^B-VI semiconductors]; I. V. Solovyev and M. Imada, Phys. Rev. B71, 045103(2005)[CLDA][Screening][Coulomb interaction]; L. G. Molinari, Phys. Rev. B71, 113102(2005)[Hedin's equation][Enumeration][Feynman diagram]; I. A. Nechaev and E. V. Chulkov, Phys. Rev. B71, 115104(2005)[T-matrix][Integral equation][Variational solution]; F. Bruneval, et. al., Phys. Rev. Lett., Vol. 94, No. 18, 186402(2005)[MBPT][DF concept][Beyond the GW]; J. Li, G.-M. Rignanese and S. G. Louie, Phys. Rev. B71, 193102(2005)[Quasiparticle energy band]; S. Galamic-Mulaomerovic and C. H. Patterson, Phys. Rev. B71, 195103(2005)[Rare-gas solid][Quasiparticle energy]; Y. Dewulf, D. V. Neck and M. Waroquier, Phys. Rev. B71, 245122(2005)[Discrete approach][Self-consistent][Electron gas]; R. Laskowski, N. E. Christensen, G. Santi and C. Ambrosch-Draxl, Phys. Rev. B72, 035204(2005)[Exciton][BSE]; Y. Noguchi, Y. Kudo, S. Ishii and K. Ohno, J. Chem. Phys., Vol. 123, No. 14, 144112(2005)[T-matrix][Double-ionization energy spectra]; V. P. Zhukov, E. V. Chulkov and P. M. Echenique, Phys. Rev. B72, 155109(2005)[GW+T][Excited electron lifetime]
2006: U. Harbola and S. Mukamel, J. Chem. Phys., Vol. 124, No. 4, 044106(2006)[Nonequilibrium superoperator]; K. D. Belashchenko, V. P. Antropov and N. E. Zein, Phys. Rev. B73, 073105(2006)[Self-consistent local GW]; V. P. Zhukov, E. V. Chulkov and P. M. Echenique, Phys. Rev. B73, 125105(2006)[GW+T][Lifetime][Inelastic mean free path][Low energy excited electrons]; M. Grüning, A. Marini and A. Rubio, J. Chem. Phys., Vol. 124, No. 15, 154108(2006)[MBPT][Band gap][OEP]; I. A. Nechaev and E. V. Chulkov, Phys. Rev. B73, 165112(2006)[Multiple electron-hole scattering][Quasiparticle][Homogeneous electron gas]; M. van Schilfgaarde, T. Kotani and S. Faleev, Phys. Rev. Lett., Vol. 96, No. 22, 226402(2006)[Quasiparticle self-consistent GW]; N. E. Zein, S. Y. Savrasov and G. Kotliar, Phys. Rev. Lett., Vol. 96, No. 22, 226403(2006)[Local self-energy approach]; C. Friedrich, S. Schindlmayr, S. Blügel and T. Kotani, Phys. Rev. B74, 045104(2006)[Elimination of linearization error][LAPW]; F. Bruneval, N. Vast and L. Reining, Phys. Rev. B74, 045102(2006)[Effect of self-consistency][Quasiparticle][Solid]; S. V. Faleev, M. van Schilfgaarde, T. Kotani, F. Leonard and M. P. Desjarlais, Phys. Rev. B74, 033101(2006)[Finite-temperature quasiparticle self-consistent GW]; V. Garbuio, et al., Phys. Rev. Lett., Vol. 97, No. 13, 137402(2006)[Optical spectra][Liquid][Many-body effect][Electronic excitation]; Y. Noguchi, S. Ishii and K. Ohno, J. Chem. Phys., Vol. 125, No. 11, 11408(2006)[T-matrix][Short-range electron-correlation][Two-electron distribution function]; N. Wang, M. Rohlfing, P. Krüger and J. Pollmann, Phys. Rev. B74, 155405(2006)[Electronic excitation][Surface]; J. B. Neaton, M. S. Hybertsen and S. G. Louie, Phys. Rev. Lett., Vol. 97, No. 21, 216405(2006)[Renormalization of molecular electronic levels][Metal-molecular interface]; M. van Schilfgaarde, T. Kotani and S. V. Faleev, Phys. Rev. B74, 245125(2006)[LMTO][LAPW][Adequavy of approximation]; T. Miyake, et al., Phys. Rev. B74, 245213(2006)[Quasiparticle energy][Semicore d electron][GW+"LDA+U"]
2007: M. Shishkin and G. Kresse, Phys. Rev. B75, 235102(2007)[Self-consistent GW]; E. Kikuchi, S. Iwata, S. Ishii and K. Ohno, Phys. Rev. B76, 075325(2007)[All-electron mixed basis]; M. Hellgren and U. von Barth, Phys. Rev. B76, 075107(2007)[Correlation potential][GWA level][Spherical atom]; F. Fuchs, J. Furthmüller, F. Bechstedt, M. Shishkin and G. Kresse, Phys. Rev. B76, 115109(2007)[Quasiparticle][Generalized KS scheme]; A. J. Morris, et al., Phys. Rev. B76, 155106(2007)[Vertex correction][Localized and extended systems]; T. Kotani, M. van Schilfgaarde and S. V. Faleev, Phys. Rev. B76, 165106(2007)[Quasiparticle][Self-consistent][IPA]; A. N. Chantis, M. van Schilfgaarde and T. Kotani, Phys. Rev. B76, 165126(2007)[Quasiparticle][Self-consistent][Localized 4f electron]; V. P. Zhukov, et al., Phys. Rev. B76, 193107(2007)[Excited electron dynamics][Time-resolved two-photon photoemission][GW+T]; M. Shishkin, M. Marsman and G. Kresse, Phys. Rev. Lett., Vol. 99, No. 24, 246403(2007)[Accurate quasiparticle spectra][scGW][Vertex correction]; M. Gatti, F. Bruneval, V. Olevano and L. Reining, Phys. Rev. Lett., Vol. 99, No. 26, 266402(2007)[COHSEX][Understanding correlations]; B. Lee, et al., Phys. Rev. B76, 245114(2007)[Non-local exchange correlation][sX-LDA]; M. G. Vergniory, J. M. Pitarke and P. M. Echenique, Phys. Rev. B76, 245416(2007)[Self-energy][Lifetime][Shockley][Image state][Beyond the GW approximation of many-body theory]
2008: F. Fuchs, C. Rödl, A. Schleife and F. Bechstedt, Phys. Rev. V78, 085103(2008)[Efficient O(N³) approach][Solve the Bethe-Salpeter equation][Exitonic bound state]; I. A. Nechaev, et al., Phys. Rev. B78, 085113(2008)[Quasiparticle inelastic lifetime][Applied to aluminum]; F. Bruneval and X. Gonze, Phys. Rev. B78, 085125(2008)[Accurate GW self-energy][Plane-wave basis][A few empty states][Towards large systems]; R. Gomez-Abal, X. Li, M. Scheffler and C. Ambrosch-Draxl, Phys. Rev. Lett., Vol. 101, No. 10, 106404(2008)[Influence of the core-valence interaction][Pseudopotential approximation][Electron self-energy][Semiconductor]
2018: M. Veril, P. Romaniello, J. A. Berger and P.-F. Loos, J. Chem. Theory Comput., 14, 5220(2018)[Unphysical Discontinuities][GW]

LDA+U(LSDA+U)関連 [目次へ ]

1991: V. I. Anisimov, J. Zaanen and O. K. Andersen, Phys. Rev. B44, 943(1991)
1993: V. I. Anisimov, I. V. Solovyev, M. A. Korotin, M. T. Czyzyk and G. A. Zawatzky, Phys. Rev. B48, 16929(1993)
1995: A. I. Liechtenstein, V. I. Anisimov and J. Zaanen, Phys. Rev. B52, R5467(1995)
1997: H. Sawada, Y. Morikawa, K. Terakura and N. Hamada, Phys. Rev. B56, 12154(1997)
1999: G. Cubiotti, Yu Kucherenko, A. Yaresko, A. Perlov and V. Antonov, J. Phys.: Condens. Matter 11, 2265(1999)[LMTO]; M. P. J. Punkkinen, K. Kokko, W. Hergert and I. J. V\auml;yrynen, J. Phys.: Condens. Matter 11, 2341(1999)[TB-LMTO-ASA]; V. I. Anisimov, D. Bukhvolov and T. M. Rice, Phys. Rev. B59, 7901(1999)[TBLMTO-47]; M. R. Castell, S. L. Dudarev, G. A. D. Briggs and A. P. Sutton, Phys. Rev. B59, 7342(1999)[LSDA+U][STM]; M. S. Park, S. K. Kwon, S. J. Youn and B. I. Min, Phys. Rev. B59, 10018(1999)[LMTO][LSDA+U]; T. Fujiwara and M. Korotin, Phys. Rev. B59, 9903(1999)[LMTO][LSDA+U]; A. B. Shick, A. I. Leichtenstein and W. E. Pickett, Phys. Rev. B60, 10763(1999)[FLAPW]
2003: A. G. Petukhov, I. I. Mazin, L. Chioncel and A. I. Lichtenstein, Phys. Rev. B67, 153106(2003)[Correlated metal]
2006: M. J. Han, T. Ozaki and J. Yu, Phys. Rev. B73, 045110(2006)[O(N)][Nonorthogonal pseudoatomic orbital basis]; H. J. Kulik, M. Cococcioni, D. A. Scherlis and N. Marzari, Phys. Rev. Lett., Vol. 97, No. 10, 103001(2006)[Self-consistent Hubbard U][Transition-metal chemistry]; F. Aryasetiawan, K. Karlsson, O. Jepsen and U. Schönberger, Phys. Rev. B74, 125106(2006)[Hubbard U]
2007: N. J. Mosey and E. A. Carter, Phys. Rev. B76, 155123(2007)[Coulomb and exchange parameters][DFT+U]

Ensemble DFT関連 [目次へ ]

1997: N. Marzari, D. Vanderbilt and M. C. Payne, Phys. Rev. Lett., 79, 1337(1997); M. I. Lubin, O. Heinonen and M. D. Johnson, Phys. Rev. B56, 10373(1997)[Spin-ensemble DFT]
1999: G. Kin-Lic Chan, J. Chem. Phys., Vol. 110, No. 10,4710(1999)[Ensemble spin-density functional theory]; O. Heinonen, J. M. Kinaret and M. D. Johnson, Phys. Rev. B59, 8073(1999)[Quantum Hall system]; N. Marzari, D. Vanderbilt, A. De Vita and M. C. Payne, Phys. Rev. Lett., Vol. 82, No. 16, 3296(1999)（三上先生情報感謝）; C. A. Ullrich and W. Kohn, Phys. Rev. Lett., Vol. 87, No. 9, 093001(2001)[Ground-state ensembles][Kohn-Sham theory]
2002: N. I. Gidopoulos, P. G. Papaconstantinou and E. K. U. Gross, Phys. Rev. Lett., Vol. 88, No. 3, 033003(2002)[Spurious interaction][Correction][Ensemble-KS][Excited state]
2006: O. A. von Lilienfeld and M. E. Tuckerman, J. Chem. Phys., Vol. 125, No. 15, 154104(2006)[Molecular grand-canonical ensemble DFT][Chemical space]

DMFT関連 [目次へ ]

DMFT: K. Yasuda, Phys. Rev. Lett., Vol. 88, No. 5, 053001(2002)[Local approximation][Correlation energy functional]; K. Held, Advances in Physics, Vol. 56, Nos. 5-6, 829(2007); L. V. Pourovskii, et al., Phys. Rev. B76, 235101(2007)[Self-consistency over the charge density][LMTO][Physical implication]
DMFT of photoemission spectra: A. Svane, Solid State Communications 140, 364(2006)
Exact diagonalization DMFT: C. A. Perroni, H. Ishida and A. Liebsch, Phys. Rev. B75, 045125(2007)[Multiband material][Effect of Coulomb correlation][Fermi surface]
Combined LDA and DMFT: A. K. McMahan, K. Held and R. T. Scalettar, Phys. Rev. B67, 075108(2003)[Thermodynamic][Compressed]
Combined LSDA and DMFT: L. Craco, M. S. Laad and E. Müller-Hartmann, Phys. Rev. Lett., Vol. 90, No. 23, 237203(2003)[Orbital Kondo effect]
Combined local-density and DMFT: A. K. McMahan, Phys. Rev. B72, 115125(2005)[Compressed lanthanides]
Cluster LDA + DMFT: A. I. Poteryaev, A. I. Lichtenstein and G. Kotliar, Phys. Rev. Lett., Vol. 93, No. 8, 086401(2004)[Nonlocal Coulomb interaction][Metal-insulator transition]
Using LDA+DMFT: L. Craco, M. S. Laad and E. Müller-Hartmann, Phys. Rev. B74, 064425(2006)[Verwey transition]
NiO (LDA+DMFT): J. Kunes, V. I. Anisimov, S. L. Skornyakov, A. V. Lukoyanov and D. Volhardt, Phys. Rev. Lett., Vol. 99, No. 15, 156404(2007)[Charge-transfer insulator][Correlated band structure]
Full orbital calculation scheme: V. I. Anisimov, et. al., Phys. Rev. B71, 125119(2005)[LDA+DMFT][Strongly correlated electrons]
Calculations of optical properties: V. S. Oudovenko, G. Palsson, S. Y. Savrasov, K. Haule and G. Kotliar, Phys. Rev. B70, 125112(2004)[DMFT][Strongly correlated]
Theory of bulk and surface quasiparticle spectra: A. Grechnev, et al., Phys. Rev. B76, 035107(2007)[LDA+DMFT]
Efficient perturbation theory: H. Hafermann, et al., Phys. Rev. Lett., Vol. 102, No. 20, 206401(2009)[DMFT][Quantum lattice model]

GDFT関連 [目次へ ]

GDFT: L. Fritsche: Phys. Rev. B33, 3976(1986); L. Fritsche: Physica B 172, 7(1991); M. Biaini: J. Phys.: Condens. Matter 8, 2233(1996)[Comment]; L. Fritsche: J. Phys.: Condens. Matter 8, 2237(1996)[Reply]; L. Fritsche and Y. G. Gu: Phys. Rev. B48, 4250(1993); I. N. Remediakis and E. Kaxiras: Phys. Rev. B59, 5536(1999)

その他 [目次へ]

バンドギャップの[過小評価][原因]: J. P. Perdew, R. G. Parr, M. Levy and J. L. Balduz, Jr., Phys. Rev. Lett., Vol. 49, No. 23, 1691(1982); L. J. Sham and M. Schlüter, Phys. Rev. Lett., Vol. 51, No. 20, 1888(1983)
Energy gaps and interaction blockade: K. Capelle, M. Borgh, K. Kärkkäinen and S, M. Reimann, Phys. Rev. Lett., Vol. 99, No. 1, 010402(2007)[Confined quantum system]
Band gap problem: P. A. Schultz, Phys. Rev. Lett., Vol. 96, No. 24, 246401(2006)[Defect level]
Improving band gap prediction in DFT: X. Zheng, A. J. Cohen, P. Mori-Sanchez, X. Hu and W. Yang, Phys. Rev. Lett., Vol. 107, No. 2, 026403(2011)[From molecules to solids]
Generalized DFT: A. Khein and N. W. Ashcroft, Phys. Rev. Lett., Vol. 78, No. 17, 3346(1997); I. N. Remediakis and E. Kaxiras, Phys. Rev. B59, 5536(1999); A. Nagy, S. Liu and L. Bartolloti, J. Chem. Phys., Vol. 122, No. 13, 134107(2005)[Degenerate state]
Adiabatic LDA: C. A. Ullrich and G. Vignale, Phys. Rev. B58, 7141(1998); Nonadiabatic Car-Parrinell molecular dynamics; N. L. Doltsinis and D. Marx, Phys. Rev. Lett., Vol. 88, No. 16, 166402(2002)
Highest occupied KS eigenvalue: L. Kleinman, Phys. Rev. B56, 12042(1997); Comment: J. P. Perdew and M. Levy, Phys. Rev. B56, 16021(1997); Reply: L. Kleinman, Phys. Rev. B56, 16029(1997)
Highest occupied Kohn-Sham orbital: M. K. Harbola, Phys. Rev. B60, 4545(1999)
Computationally tractable Kohn-Sham method: A. Görling, Phys. Rev. Lett., Vol. 85, No. 20, 4229(2000)[Symmetry][Excited state]
Cumulant expansion[GW]: B. Holm and F. Aryasetiawan, Phys. Rev. B56, 12825(1997)
Density-cumulant functional theory: W. Kutzelnigg, J. Chem. Phys., Vol. 125, No. 17, 171101(2006)
Excited electrons: A. Alavi, J. Kohanoff, M. Parrinello and D. Frenkel, Phys. Rev. Lett., Vol. 73, No. 19, 2599(1994)
DF ionization energy: M. Levy and A. Gorling, Phys. Rev. B53, 969(1996)
Generalized KS schemes: A. Seidl, A. Gorling, P. Vogl, J. A. Majewski and M. Levy, Phys. Rev. B53, 3764(1996)[sX-LDA]; A. Nagy, Chemical Physics Letters, 411, 492(2005)
GLA: A. Bulgac, C. Lewenkopf and V. Mickrjukov, Phys. Rev. B52, 16476(1995)
Microscopic Functional Theory: G. Ortiz, I. Souza and R. M. Martin, Phys. Rev. Lett., Vol. 80, No. 2, 353(1998)
Semilocal exchange-correlation potential: F. Tran and P. Blaha, Phys. Rev. Lett., Vol. 102, No. 22, 226401(2009)[Accurate band gap]
New exchange-correlation functionals: D. J. Tozer and N. C. Handy, J. Chem. Phys., Vol. 108, No. 6, 2545(1998)
New exchange-correlation density functionals: A. D. Boese and N. C. Handy, J. Chem. Phys., Vol. 116, No. 22, 9559(2002)[Kinetic-energy density]
Laplacian-level density functionals: J. P. Perdew and L. A. Constantin, Phys. Rev. B75, 155109(2007)[Kinetic energy density][Exchange-correlation energy]
Kinetic energy: R. F. Nalewajski, Chemical Physics Letters 367, 414(2003)[Correlation hole]
Kinetic energy density: D. Garcia-Aldea and J. E. Alvarellos, J. Chem. Phys., Vol. 127, No. 14, 144109(2007)[Some representative semilocal kinetic energy functional]
Workhorse semilocal DF: J. P. Perdew, et al., Phys. Rev. Lett., Vol. 103, No. 2, 026403(2009)[revTPSS][meta-GGA]
Static density-density correlation: B. Farid, J. Phys.: Condens. Matter 10, L1(1998)
Multicomponent system: N. Gidopoulos, Phys. Rev. B57, 2146(1998)
Multicomponent DFT: A. Chakraborty, M. V. Pak and S. Hammes-Schiffer, Phys. Rev. Lett., Vol. 101, No. 15, 153001(2008)[Electron-proton density functionals]
Average Fock approximation: Y. M. Gu, D. M. Bylander and L. Kleinman, Phys. Rev. B50, 2227(1994)
Koopmans' theorem for large molecular systems: Ji Luo, et. al., J. Phys. Chem. A, 110, 12005(2006)
Extended Koopmans' theorem: p15298, P. R. C. Kent, R. Q. Hood, M. D. Towler, R. J. Needs and G. Rajagopal, Phys. Rev. B57, 15293(1998)
E. E. Krasovskii, Phys. Rev. B56, 12866(1997); K. Pernal and J. Cioslowski, J. Chem. Phys., Vol. 114, No. 10, 4359(2001)[Validity]; The analog of Koopmans' theorem; O. V. Gritsenko and E. J. Baerends, J. Chem. Phys., Vol. 117, No. 20, 9154(2002)[SDFT]; Koopmans-like approximation in the KS method; R. Vargas, J. Garza and A. Cedillo, J. Phys. Chem. A, 109, 8880(2005)[Impact of the frozen core approximation][Reactivity parameter]
Grid-free density functional theory: K. R. Glaesemann and M. S. Gordon, J. Chem. Phys., Vol. 108, No. 24, 9959(1998); K. R. Glaesemann and M. S. Gordon, J. Chem. Phys., Vol. 112, No. 24, 10738(2000)[Auxiliary basis sets]
Auxiliary function densities: A. M. Köster, J. U. Reveles and J. M. del Campo, J. Chem. Phys., Vol. 121, No. 8, 3417(2004)[Exchange-correlation potential]
Density-Functional Theory for Supercondoctors: Section II(p1026), B. L. Gyorffy, Z. Szotek, W. M. Temmerman, O. K. Andersen and O. Jepsen, Phys. Rev. B58, 1025(1998)
Local Density Approximation for Superconductors: S. Kurth, M. Marques, M. Lüders and E. K. U. Gross, Phys. Rev. Lett., Vol. 83, No. 13, 2628(1999)
Constrained density-functional theory: H. Meider and M. Springborg, J. Phys.: Condens. Matter 10, 6953(1998)
Constraints on DFT and DFD(Density Functional Derivatives): D. Joubert, "Constraints of density functionals and density functional derivatives", J. Chem. Phys., Vol. 110, No. 4, 1873(1999)
Linear electron correlation functional: V. A. Rassolov, J. Chem. Phys., Vol. 110, No. 8, 3672(1999)
Density-functional correction of RPA correlation: S. Kurth and J. P. Perdew, Phys. Rev. B59, 10461(1999)[RPA]
Density functional for short-range correlation: Z. Yan, J. P. Perdew and S. Kurth, Phys. Rev. B61, 16430(2000)[RPA][Isoelectronic energy change]
Short-range part of the electron-electron interaction: L. Zecca, P. Gori-Giorgi, S. Moroni and G. B. Bachelet, Phys. Rev. B70, 205127(2004)[LDF]
Exchange hole: M. Springborg, Chemical Physics Letters 308, 83(1999)
Static correlation kernel: S. Ivanov and R. J. Bartlett, Chemical Physics Letters 308, 449(1999)[Two electron density][High-density limit]
Alternative definition: S. Liu, P. W. Ayers and R. G. Parr, J. Chem. Phys., Vol. 111, No. 14, 6197(1999)[EX charge][DFT]
NLDA: M. Palummo, G. Onida, R. Del Sol, M. Corradini and L. Reining, Phys. Rev. B60, 11392(1999)[Nonlocal density scheme]; V. Olevano, M. Palummo, G. Onida and R. Del Sole, Phys. Rev. B60, 14224(1999)
Nonlocal Wigner-like correlation energy density functional: J. Katriel, M. Bauer, M. Springborg, S. P. McCarthy and A. J. Thakkar, J. Chem. Phys., Vol. 127, No. 2, 024101(2007)[Parametrization][Two-electron system]
Quasi-two-dimensional electron gas: L. Pollack and J. P. Perdew, J. Phys.: Condens. Matter 12, 1239(2000)
Delocalized exchange: A. D. Becke, J. Chem. Phys., Vol. 112, No. 9, 4020(2000)
Two-dimensional limit: Yong-Hoon Kim, In-Ho Lee, S. Nagaraja, Jean-Pierre Leburton, R. Q. Hood, R. M. Martin, Phys. Rev. B61, 5202(2000)[Exchange-correlation energy functional]
One-electron density matrix functionals: K. Pernal and J. Cioslowski, Phys. Chem. Chem. Phys., 9, 5956(2007)[Frequency-dependent response][Excitation energy]
Density Matrix Functional Theory (= DMFT): A. Nagy and C. Amovilli, J. Chem. Phys., Vol. 121, No. 14, 6640(2004)[Effective potential]
Effective potential: K. Pernal, Phys. Rev. Lett., Vol. 94, No. 23, 233002(2005)[Natural spin orbital][DMFT]
Fractional electron number: O. A. Vydrov, G. E. Scuseria and J. P. Perdew, J. Chem. Phys., Vol. 126, No. 15, 154109(2007)[Tests of functionals]
Reduced Density Matrix Functional Theory: W. Yang, Y. Zhang and P. W. Ayers, Phys. Rev. Lett., Vol. 84, No. 22, 5172(2000)[DFT][1-RDM][Fractional number][Degenerate GS]
Second-order reduced density matrix: M. Nakata, H. Nakatsuji, M. Ehara, M. Fukuda, K. Nakata and K. Fujisawa, J. Chem. Phys., Vol. 114, No. 19, 8282(2001)[2-RDM][SDPA][Variational]
Density matrix theory: F. R. Manby, P. J. Knowles and A. W. Lloyd, Chemical Physics Letters 335, 409(2001)[Average][Relative][Coordinate]
Local-density-matrix approximation: J. Cioslowski and K. Pernal, Phys. Rev. B71, 113103(2005)[Exact asymptotic][High-density homogeneous electron gas]
Full fourth-order density matrix expansion: S. N. Maximoff and G. E. Scuseria, J. Chem. Phys., Vol. 114, No. 24, 10591(2001)[Exchange energy functional]
All-Order Density-Functional Perturbation Theory: M. Seidl, J. P. Perdew and S. Kurth, Phys. Rev. Lett., Vol. 84, No. 22, 5070(2000)[Second order][Strong-correlation limit]
Density scaling: A. Nagy, J. Chem. Phys., Vol. 123, No. 4, 044105(2005)[Exchange-correlation energy]
Scaling properties: R. Pino, Chemical Physics Letters 322, 371(2000)[Correlation][Local and gradient-dependent forms]
Local-scaling DFT: K. Kosaka, Journal of the Physical Society of Japan, Vol. 63, No. 4, 1325(1994)[Electronic states of atoms]; K. Kosaka, Journal of the Physical Society of Japan, Vol. 72, No. 8, 1926(2003)[Exact exchange-correlation potential]; K. Kosaka, Journal of the Physical Society of Japan, Vol. 73, No. 4, 882(2004)[Novel formulation][Differential virial theorem]
Local-scaling CDFT: K. Kosaka, Journal of the Physical Society of Japan, Vol. 74, No. 2, 561(2005)[Magnetic field][Differential virial theorem]
Local-scaling TDCDFT: K. Kosaka, Journal of the Physical Society of Japan, Vol. 74, No. 10, 2864(2005)
CSDFT: S. Sharma, et al., Phys. Rev. B76, 100401(R)(2007)[Exact-exchange][SDFT][Solid]
Conventional DFA: J. Tao and J. P. Perdew, Phys. Rev. Lett., Vol. 95, No. 19, 196403(2005)[Nonempirical construction][Current-DF]
Paramagnetic current density: J. Tao, Phys. Rev. B71, 205107(2005)[Explicit inclusion][CDFT]
Spin-potential functional formalism: T. Heaton-Burgess, P. Ayers and W. Yang, Phys. Rev. Lett., Vol. 98, No. 3, 036403(2007)[Current-carrying noncollinear magnetic system][CDFT]
Scaled DFT: M. M. Ghouri, S. Singh and B. Ramachandran, J. Phys. Chem. A, 111, 10390(2007)[Coreelation functionals]
Scaled exchange-correlation kernel: M. Lein, E. K. U. Gross and J. P. Perdew, Phys. Rev. B61, 13431(2000)[Spatial versus temporal nonlocality][Electron correlation]
Exchange-correlation kernel for excited states: K. Tatarczyk, A. Schindlmayr and M. Scheffler, Phys. Rev. B63, 235106(2001)[Solid][TDDFT]
Exchange-correlation kernel of two-dimensional electron gas: B. Davoudi, M. Polini, G. F. Giuliani and M. P. Tosi, Phys. Rev. B64, 153101(2001)[Analytical][Charge-charge local-field]
Exchange-correlation kernel: G. Adragna, R. Del Sole and A. Marini, Phys. Rev. B68, 165108(2003)[Extended system]
Static exchange-correlation kernel: J. Toulouse, Phys. Rev. B72, 035117(2005)[Long-range electron-electron interaction]
Adiabatic connection: E. Bene and A. Nagy, Chemical Physics Letters 324,475(2000)[Correlation energy in terms of density moment]
Local Airy gas approximation: L. Vitos, B. Johansson, J. Kollar and H. L. Skriver, Phys. Rev. B62, 10046(2000)[Exchange energy]
Current-spin-density-functional: S. Viefers, P. S. Deo, S. M. Reinmann, M. Manninen and M. Koskinen, Phys. Rev. B62, 10668(2000)[Persistent current][Quantum ring]; J. C. Lin and G. Y. Guo, Phys. Rev. B65, 035304(2002)[Magnetic][Quantum dot][Quantum ring]
Exact-exchange spin-current density-functional theory: S. Rohra and A. Görling, Phys. Rev. Lett., Vol. 97, No. 1, 013005(2006)
Current density functional: P. L. de Boeij, F. Kootstra, J. A. Berger, R. van Leeuwen and J. G. Snijders, J. Chem. Phys., Vol. 115, No. 5, 1995(2001)[Optical spectra][Polarization functional]; J. Polonyi, Phys. Rev. B68, 014202(2003); N. T. Maitra, I. Souza and K. Burke, Phys. Rev. B68, 045109(2003)[Response of solid]
Current density functional: M. Higuchi and K. Higuchi, Phys. Rev. B65, 195122(2002)[Sum rule]; K. Higuchi, N. Fukue, H. Kodama and M. Higuchi, Journal of the Korean Physical Society, Vol. 40, No. 6, 1060(2002)[Sum rule]; K. Higuchi and M. Higuchi, Physica B 284-288, 1193(2000)[Magnetic Bloch function]; K. Higuchi and M. Higuchi, PHys. Rev. B74, 195122(2006)[Vorticity expansion approximation][Exchange-correlation energy functional]; M. Higuchi and K. Higuchi, Phys. Rev. B75, 195114(2007)[Vorticity expansion approximation][Levy's asymptotic bound]; K. Higuchi, H. Miwa and M. Higuchi, J. Phys. Soc. Jpn. 86, 104705(2017)[Superconductor][Its exchange-correlation energy functional]
Extended constrained-search: K. Higuchi and M. Higuchi, Phys. Rev. B71, 035116(2005)[Exchange-correlation energy functional][Virial theorem]
Orbital-dependent Exchange-Correlation potential: M. Kodera, K. Higuchi, A. Narita and M. Higuchi, Journal of the Physical Society of Japan, Vol. 76, No. 5, 054302(2007)[OEP-KLI][Virial theorem]
Sum rule for the exchange-correlation force: A. Holas, N. H. March and A. Rubio, J. Chem. Phys., Vol. 123, No. 19, 194104(2005)[Differential virial theorem]
Current density: A. D. Becke, J. Che, Phys., Vol. 117, No. 15, 6935(2002)[Exchange-correlation functional][Application to atomic states]
Time-dependent Current density functional: M. van Faasen, P. L. de Boeij, R. van Leeuwen, J. A. Berger and J. G. Snijders, Phys. Rev. Lett., Vol. 88, No. 18, 186401(2002)[Ultranonlocality][Conjugated polymer]; C. A. Ullrich and G. Vignale, Phys. Rev. B65, 245102(2002)[Linear response][Weakly disordered]; M. van Faassen, P. L. de Boeij, R. van Leeuwen, J. A. Berger and J. G. Snijders, J. Chem. Phys., Vol. 118, No. 3, 1044(2003)[Nonlocal exchange-correlation][Polymer]; M. van Faassen and P. L. de Boeij, J. Chem. Phys., Vol. 120, No. 18, 8353(2004)[Excitation energy][Vignale-Kohn functional]; G. Vignale, Phys. Rev. B70, 201102(2004)[Mapping][Vector potential]; R. D'Agosta and M. Di Ventra, Phys. Rev. B78, 165105(2008)[Stochastic TD-CDFT][Open quantum system]
Time-dependent Kohn-Sham theory: H. O. Wijewardane and C. A. Ullrich, Phys. Rev. Lett., Vol. 95, No. 8, 086401(2005)[Memory][ALDA]
DFT-LDA Electron Conductance: Na Sai, M. Zwolak, G. Vignale and M. Di Ventra, Phys. Rev. Lett., Vol. 94, No. 18, 186810(2005)[TDCDFT][ALDA][Nanoscale system][Dynamical correlation]
TDCDFT: J. A. Berger, P. L. de Boeij and R. van Leeuwen, Phys. Rev. B71, 155104(2005)[Vignale-Kohn functional][Viscoelastic coefficient]; P. Romaniello and P. L. de Boeij, Phys. Rev. B71, 155108(2005)[Metallic response][Solid][ALDA]; R. D'Agosta and G. Vignale, Phys. Rev. Lett., Vol. 96, No. 1, 016405(2006)[Relaxation]; P. Ramaniello and P. L. de Boeij, J. Chem. Phys., Vol. 127, No. 17, 174111(2007)[Relativistic two-component formulation][Linear response of solids]; V. U. Nazarov, et al., Phys. Rev. B76, 205103(2007)[Including nonlocality in the exchange-correlation kernel][Stopping power][Electron liquid]
Stochastic DFT: J. P. Vu, M. Chen, arXiv:2403.04203[Noise reduction][Metal]
Stochastic TDCDFT: M. Di Ventra and R. D'Agosta, Phys. Rev. Lett., Vol. 98, No. 22, 226403(2007)
Vignale-Kohn functional: J. A. Berger, et al., Phys. Rev. B74, 245117(2006)[Linear response][ALDA]
Vignale-Kohn current functional: J. A. Berger, P. L. de Boeij and R. van Leeuwen, Phys. Rev. B75, 035116(2007)[Optical spectra]
Parameter-free exchange functional: T. Tsuneda and K. Hirao, Phys. Rev. B62, 15527(2000)
Derivative discontinuity: Z. Qian nad V. Sahni, Phys. Rev. B62, 16364(2000)
New approach: A. J. Perez-Jimenez, F. Moscardo and J. C. Sancho-Garcia, J. Chem. Phys., Vol. 114, No. 5, 2022(2001)[Design of DF]
Kohn-Sham Perturbation Theory(KSPT): A. F. Bonetti, E. Engel, R. N. Schmid and R. M. Dreizler, Phys. Rev. Lett., Vol. 86, No. 11, 2241(2001)[Correlation potential]
Second-order Kohn-Sham Perturbation Theory: H. Jiang and E. Engel, J. Chem. Phys., Vol. 123, No. 22, 224102(2005)[Correlation potential][Cavity]
Hole trapping: J. Laegsgaard and K. Stokbro, Phys. Rev. Lett., Vol. 86, No. 13, 2834(2001)[Impurity][Challenge for DFT]
SDFT: K. Capelle and G. Vignale, Phys. Rev. Lett., Vol. 86, No. 24, 5546(2001)[Nonuniqueness][Potential]
Nonuniqueness in SDFT: C. A. Ullrich, Phys. Rev. B72, 073102(2005)[Lattice]
A Rigorous Extension of the KS Equation: K. Kusakabe, Journal of the Physical Society of Japan, Vol. 70, No. 7, 2038(2001)
Multireference DFT: K. Kusakabe, Journal of the Physical Society of Japan, Vol. 78, No. 11, 114716(2009)[Pair-hopping mechanism][Layered superconductor]
Q-DFT: V. Sahni, L. Massa, R. Singh and M. Slamet, Phys. Rev. Lett., Vol. 87, No. 11, 113002(2001)[Excited state]
Sum rules for EX: P. W. Ayers and M. Levy, J. Chem. Phys., Vol. 115, No. 10, 4438(2001)
Exchange-correlation energy, potential and stress: L. C. Balbas, J. L. Martins and J. M. Soler, Phys. Rev. B64, 165110(2001)
Exchange and correlation: J. M. Soler, Phys. Rev. B69, 195101(2004)[As a functional of the Local DOS]
DFdD(Density Functional plus damped Dispersion): X. Wu, M. C. Vargas, S. Nayak, V. Lotrich and G. Scoles, J. Chem. Phys., Vol. 115, No. 19, 8748(2001)[Extending][Weakly bound system]
Pair density functional: M. Levy and P. Ziesche, J. Chem. Phys., Vol. 115, No. 20, 9110(2001)[Kinetic energy][Simple scaling]; P. W. Ayers and M. Levy, Chemical Physics Letters 415, 211(2005)[Using the KS formalism]; A. Nagy, J. Chem. Phys., Vol. 125, No. 18, 184104(2006)[Spherically][System-averaged]; M. Higuchi and K. Higuchi, Phys. Rev. B78, 125101(2008)[Utilizong the noninteracting reference system][Effective initial theory]
Correlated Hartree-Fock method: T. Ishihara, H. Yamagami and H. Yasuhara, Journal of the Physical Society of Japan, Vol. 70, No. 12, 3613(2001)[Self-consisitent][Quasi-particle][Beyond the GWA]
Spin-antisymmetric exchange-correlation kernel: B. Davoudi, M. Polini, G. F. Giuliani and M. P. Tosi, Phys. Rev. B64, 233110(2001)[Analytical expression] [Spin-spin local-field factor][2D electron gas]
Relativistic spin-density-functional: E. Engel, T. Auth and R. M. Dreizler, Phys. Rev. B64, 235126(2001)[Robust solution][Single-particle equation][open-subshell]
Orbital-dependent correlation energy functional: H. Yasuhara and M. Higuchi, Phys. Rev. B64, 233108(2001); H. Yasuhara, M. Higuchi, S. Ishii, K. Hongo and Y. Kawazoe, Materials Transactions, Vol. 45, No. 5, 1402(2004)[Strongly-correlated]
Multi-Orbital Hubbard Bands: O. Miura and T. Fujiwara, Journal pf the Physical Society of Japan, Vol. 75, No. 1, 014703(2006)[k-dependent spectrum][Optical conductivity][Near metal-insulator transition]
Orbital free: Y. A. Wang, N. Govind and E. A. Carter, Phys. Rev. B60, 16350(1999)[Density-dependent kernel]
Orbital-free tensor DFT: I. V. Ovchinnikov and D. Neuhauser, J. Chem. Phys., Vol. 124, No. 2, 024105(2006)
Orbital Dependent Functionals: Special Topic: "Recent Developments in Density Functional Theory: Orbital Dependent Functionals", edited by H. Metiu and D. Levy, J. Chem. Phys., Vol. 123, No. 6, 062101 - 062207.
Strongly correlated electron systems: V. S. Oudovenko, G. Palsson, K. Haule, G. Kotliar and S. Y. Savrasov, Phys. Rev. B73, 035120(2006)[DMF method]
Strong Correlation in KS DFT: F. Malet and P. Gori-Giorgi, Phys. Rev. Lett., Vol. 109, No. 24, 246402(2012)
Dynamical correlation functional: N. C. Handy and A. J. Cohen, J. Chem. Phys., Vol. 116, No. 13, 5411(2002)
Colle-Salvetti functional: Y. Imamura, G. E. Scuseria and R. M. Martin, J. Chem. Phys., Vol. 116, No. 15, 6458(2002)[New correlation functional]
Colle-Salvetti correlation energy functional: S. Pittalis, S. Kurth, S. Sharma and E. K. U. Gross, J. Chem. Phys., Vol. 127, No. 12, 124103(2007)[Orbital current][Degeneracy problem]
Coulomb hole sum rule: X. Pan, V. Sahni and L. Massa, J. Chem. Phys., Vol. 125, No. 3, 034103(2006)[Colle-Salvetti wave function functional]
New correlation energy functional: A. J. Perez-Jimenez, J. M. Perez-Jorda, L. Pastor-Abia and J. C. Sancho-Garcia, J. Chem. Phys., Vol. 116, No. 24, 10571(2002)[Number of electron]
Asymptotic behavior: F. D. Sala and A. Görling, Phys. Rev. Lett., Vol. 89, No. 3, 033003(2002)[KS Exchange potential]
Correct asymptotic behavior: N. Umezawa, Phys. Rev. A74, 032505(2006)[Explicit density-functional exchange potential]
Correct long-range Asymptotic behavior: R. Baer and D. Neuhauser, Phys. Rev. Lett., Vol. 94, No. 4, 043002(2005)
Adiabatic-connection fluctuation-dissipation theorem (ACFDT): M. Fuchs and X. Gonze, Phys. Rev. B65, 235109(2002)[Accurate DF]; P. Garcia-Gonzalez, J. J. Fernandez, A. Marini and A. Rubio, J. Phys. Chem. A, 111, 12458(2007)[Advanced correlation functionals][Localized system]; J. Erhard, P. Bleiziffer and A. Görling, Phys. Rev. Lett., Vol. 117, No 14, 143002(2016)[Power series approximation][Correlation kernel leading][KS methods combining accuracy][Computational efficiency][General applicability]
Non-self-consistent frozen density approximation: M. Zhao, Y. Xia, Y. Ma, M. Ying, X. Liu, P. Liu and L. Mei, Chemical Physics Letters 360, 436(2002)[Exchange-correlation]
Image-potential state: A. Garcia-Lekue, J. M. Pitarke, E. V. Chulkov, A. Liebsch and P. M. Echenique, Phys. Rev. Lett., Vol. 89, No. 9, 096401(2002)[Surface plasmon]; M. Machado, W. Berthold, U. Höfer, E. V. Chulkov and P. M. Echenique, Surface Science 564, 87(2004)[Lifetime]
Image potential theory: Z. Qian and V. Sahni, Phys. Rev. B66, 205103(2002)[Quantum mechanical]
Degeneracy in DFT: C. A. Ullrich and W. Kohn, Phys. Rev. Lett., Vol. 89, No. 15, 156401(2002)[Topology][v and n spaces]
Inhomogeneous many-electron system: J. F. Dobson, J. Wang and T. Gould, Phys. Rev. B66, 081108(2002)[Correlation energy]
Constructing a map from the electron density: J. B. Lucks, A. J. Cohen and N. C. Handy, Phys. Chem.. Chem. Phys., 4, 4612(2002)[Exchange-correlation potential]
Linear and nonlinear time-dependent molecular properties: P. Salek, O. Vahtras, T. Helgaker and H. Agren, J. Chem. Phys., Vol. 117, No. 21, 9630(2002)[Appendix: Third-order functional derivatives]; N. L. Doltsinis and D. S. Kosov, J. Chem. Phys., Vol. 122, No. 14, 144101(2005)[CPMD][Excited state gradient][DF linear response][New route][Implicit differentiation][TDDFT][Appendix: Third functional derivatives of exchange-correlation functional][Third derivative of Vosko-Wilk-Nosair correlation]
Spin-density functional approach to thermodynamic and structural consistence: B. Davoudi, M. Polini and M. P. Tosi, Solid State Communications 124, 335(2002)
Differentiability of energy functionals: T. Gal, Phys. Rev. B75, 235119(2007)[SDFT]
Effective action: J. Polonyi and K. Sailer, Phys. Rev. B66, 155113(2002)
Pair distribution function: P. Gori-Giorgi and J. Perdew, Phys. Rev. B66, 165118(2002)[Spin polarized electron gas][Uniform density]
System-adapted correlation energy density functionals: P. Gori-Giorgi and A. Savin, Philosophical Magazine, Vol. 86, No. 17-18, 2643(2006)[Effective pair interaction]
Noninteracting v-representability: R. C. Morrison, J. Chem. Phys., Vol. 117, No. 23, 10506(2002)[Electron correlation][Isoelectronic series]
Non-V-representability: R. D'Agosta and G. Vignale, Phys. Rev. B71, 245103(2005)[Current][Time-dependent many-particle system]
Solution to the v-representability problem: W. Yang, P. W. Ayers and Q. Wu, Phys. Rev. Lett., Vol. 92, No. 14, 146404(2004)[Potential functional][Dual DF]
Coarse-grained V representability: P. E. Lammert, J. Chem. Phys., Vol. 125, No. 7, 074114(2006)
N-representability: J. M. Herbert and J. E. Harriman, J. Chem. Phys., Vol. 118, No. 24, 10835(2003)[Variational stability][Orbital functional theory]
Susceptibility model: M. Corradini and R. Del Sole, Phys. Rev. B66, 193101(2002)[Homogeneous electron gas]
Hybrid functionals: J. Paier, M. Marsman and G. Kresse, Phys. Rev. B78, 121201(R)(2008)[Dielectric][Exciton][Extended system]
From local hybrid functionals to "Localized local hybrid" potentials: A. V. Arbuznikov, M. Kaupp and H. Bahmann, J. Chem. Phys., Vol. 124, No. 20, 204102(2006)[Formalism][Thermochemical test]
Local hybrid functionals: J. Jaramillo, G. E. Scuseria and M. Ernzerhof, J. Chem. Phys., Vol. 118, No. 3, 1068(2003)
Local hybrid exchange-correlation functionals: A. V. Arbuznikov and M. Kaupp, Chemical Physics Letters 440, 160(2007)[Dimensionless density gradient]
Hybrid density functional: X. Feng and N. M. Harrison, Phys. Rev. B70, 092402(2004)[Magnetic coupling constant][35 % Hartree-Fock exchange]; O. A. Vydrov, J. Heyd, A. V. Krukan and G. E. Scuseria, J. Chem. Phys., Vol. 125, No. 7, 074106(2006)[Short-range vs long-range HF exchange]
Screened hybrid density functional(s): J. Paier, et al., J. Chem. Phys., Vol. 124, No. 15, 154709(2006)[PBE0][HSE03][VASP-PAW][WIEN2k]; J. Uddin and G. E. Scuseria, Phys. Rev. B74, 245115(2006); I. D. Prodan, G. E. Scuseria and R. L. Martin, Phys. Rev. B76, 033101(2007)[Covalency][Systematic study]
Range separated hybrid density functional: I. C. Gerber, J. A. Angyan, M. Marsman and G. Kresse, J. Chem. Phys., Vol. 127, No. 5, 054101(2007)[Long-range HF exchange][Solid]
HSE screened hybrid functional: J. E. Peralta, J. Heyd, G. E. Scuseria and R. M. Martin, Phys. Rev. B74, 073101(2006)[Spin-orbit splitting][Energy band gap]; A. V. Krukau, O. A. Vydrov, A. F. Izmaylov and G. E. Scuseria, J. Chem. Phys., Vol. 125, No. 22, 224106(2006)[Influence of the exchange screening parameter][Performance]
Second-order Görling-Levy: S. Ivanov, S. Hirata, I. Grabowski and R. J. Bartlett, J. Chem. Phys., Vol. 118, No. 2, 461(2003)[Connection][Many-body perturbation]
Hybrid exchange-correlation energy functionals: F. Tran, P. Blaha, K. Schwarz and P. Novak, Phys. Rev. B74, 155108(2006)[Strong correlated electron]
Exchange-correlation potential: R. J. Bartlett, I. Grabowski, S. Hirata and S. Ivanov, J. Chem. Phys., Vol. 122, No. 3, 034104(2005)
Gradient-free and gradient-dependent approximations: T. A. Wesolowski and F. Tran, J. Chem. Phys., Vol. 118, No. 5, 2072(2003)[Total energy bifunctional][Weakly overlapping]
New correlation functional: Y. Imamura and G. E. Scuseria, J. Chem. Phys., Vol. 118, No. 6, 2464(2003)[Transcorrelated Hamiltonian]
Direct optimization method: Q. Wu and W. Yang, J. Chem. Phys., Vol. 118, No. 6, 2498(2003)[Levy constrained-search formulation][Exchange-correlation potential]
Random-phase approximation correlation: T. Miyake, F. Aryasetiawan, T. Kotani, M. van Schilfgaarde, M. Usuda and K. Terakura, Phys. Rev. B66, 245103(2002)[Exchange][Total energy of solid]
Quantum DFT: V. Sahni and X. Pan, Phys. Rev. Lett., Vol. 90, No. 12, 123001(2003)[Degenerate state]
Not Based on Electron Gas: N. A. Lima, M. F. Silva, L. N. Oliveira and K. Capelle, Phys. Rev. Lett., Vol. 90, No. 14, 146402(2003)[LDA for a Luttinger liquid]
Spin angular gradient approximation: M. I. Katsnelson and V. P. Antropov, Phys. Rev. B67, 140406(R)(2003)
Linear-response Sham-Schlüter equation: Y. M. Niquet, M. Fuchs and X. Gonze, J. Chem. Phys., Vol. 118, No. 21, 9504(2003)[Asymtotic behavior][Exchange-correlation]
Dispersion energy from DFT: A. J. Misquitta, B. Jeziorski and K. Szalewicz, Phys. Rev. Lett., Vol. 91, No. 3, 033201(2003)[Monomar][Casimir-Polder formula][SAPT]
Nondynamical correlation: A. D. Becke, J. Chem. Phys., Vol. 119, No. 6, 2972(2003)[Real-space model]
Cluster expansion: J. Y. Hsu, Phys. Rev. Lett., Vol. 91, No. 13, 133001(2003)[Derivation of DFT]
Fisher information: A. Nagy, J. Chem. Phys., Vol. 119, No. 18, 9401(2003)
New nonempirical DF: V. N. Staroverov, G. E. Scuseria, J. Tao and P. Perdew, J. Chem. Phys., Vol. 119, No. 23, 12129(2003)[Comparative assesment][Molecule][Complex]
Alternative separation of exchange and correlation: R. Armiento and A. E. Mattsson, Phys. Rev. B68, 245120(2003)
Arbitrary choice of basis variables: M. Higuchi and K. Higuchi, Phys. Rev. B69, 035113(2004)[in DFT][Formalism]; K. Higuchi and M. Higuchi, Phys. Rev. B69, 165118(2004)
Second-generation and third-generation density functionals: Y. Zhao, J. Pu, B. J. Lynch and D. G. Truhlar, Phys. Chem. Chem. Phys., 6, 673(2004)[Test][Thermochemical kinetics]
Positive same spin contributions: P. Gori-Giorgi and J. Perdew, Phys. Rev. B69, 041103(R)(2004)[Spin resolution][Correlation energy]
Overhauser screened: M. Corona, P. Gori-Giorgi and J. P. Perdew, Phys. Rev. B69, 045108(2004)[Simple physical picture]
Steady-state DFT (i-DFT): N. Sobrino, R. D'Agosta and S. Kurth, Phys. Rev. B 100, 195142(2019)[Thermoelectric effect]
Screened exchange LDA: M. Kim, A. J. Freeman and C. B. Geller, Phys. Rev. B72, 035205(2005)[Excited state][Thermoelectric]
Screened exchange study: F. Gygi and A. Baldereschi, Phys. Rev. B34, 4405(1986)[Self-consistent HF][COHSEX][Solid]; G. E. Engel, Phys. Rev. Lett., Vol. 78, No. 18, 3515(1997)[Linear response][Exchange-correlation hole][sX-LDA]; B. Lee and L. Wang, Phys. Rev. B73, 153309(2006)
Test of a ladder of density functionals: V. N. Staroverov, G. E. Scuseria, J. Tao and J. P. Perdew, Phys. Rev. B69, 075102(2004)[Solid][Surface]
Analytic second variational derivative: D. Egli and S. R. Billeter, Phys. Rev. B69, 115106(2004)[Exchange-correlation functinal]
Beyond GGA: W. Mi, X. Shao, A. Genova, D. Ceresoli, M. Pavanello, arXiv:2103.07556[eQE 2.0][Subsystem DFT][Beyond GGA Functionals]
Beyond GW: P. Sun and G. Kotliar, Phys. Rev. Lett., Vol. 92, No. 19, 196402(2004)[Many-body approximation]
Approximate many-body techniques: J. Harl and G. Kresse, Phys. Rev. Lett., Vol. 103, No. 5, 056401(2009)[Accurate bulk properties][ACDFT][RPA]
Exchange-correlation vector potential: A. Wensauer and U. Rössler, Phys. Rev. B69, 155302(2004)[Vorticity-dependent][CDFT][2D system]
Ground-state correlation energy: N. Umezawa and S. Tsuneyuki, Phys. Rev. B69, 165102(2004)[Homogeneous electron gas][Transcorrelated method]
Variational energy functionals: N. E. Dahlen and U. von Barth, Phys. Rev. B69, 195102(2004)
Spectral density functional: S. Y. Savrasov and G. Kotliar, Phys. Rev. B69, 245101(2004)
Lack of HK theorem: R. Gaudoin and K. Burke, Phys. Rev. Lett., Vol. 93, No. 17, 173001(2004)[Excited state]
Extent and limitations of DFT: F. Illas, I. de P. R. Moreira, J. M. Bofill and M. Filatov, Phys. Rev. B70, 132414(2004)[Magnetic]
Dyson orbitals: B. Barbiellini and A. Bansil, Journal of Physical and Chemistry of Solids 65, 2031(2004)[Quasi-particle][Compton scattering][IA][IPM]
Spin-polarized scheme: B. Barbiellini and A. Bansil, Journal of Physical and Chemistry of Solids 66, 2192(2005)[Quasi-particle energy][
X3LYP: X. Xu, Q. Zhang, R. P. Muller and W. A. Goddard III, J. Chem. Phys., Vol. 122, No. 1, 014105(2005)[Extended hybrid DF][Nonbond interaction][Thermodynamics][Molecular system][B3LYP]
Why does the B3LYP hybrid functional fail for metals?: J. Paier, M. Marsman and G. Kresse, J. Chem. Phys., Vol. 127, No. 2, 024103(2007)
DFT-RPA: Y. M. Niquet and X. Gonze, Phys. Rev. B70, 245115(2004)[Band-gap energy]
Beyond the RPA: X. Ren, A. Tkatchenko, P. Rinke and M. Scheffler, Phys. Rev. Lett., Vol. 106, No. 15, 153003(2011)[Electron correlation energy][Single excitation]
Beyond DFT: F. Dorner, Z. Sukurma, C. Dellago and G. Kresse, Phys. Rev. Lett., Vol. 121, No. 19, 195701(2018)[Melting Si].
Real-space post-Hartree-Fock correlation: A. D. Becke, J. Chem. Phys., Vol. 122, No. 6, 064101(2005)
Post-Hartree-Fock model: E. R. Johnson and A. D. Becke, J. Chem. Phys., Vol. 124, no. 17, 174104(2006)[Intermolecular interaction][Higher-order correction]
Condensation energy of the homogeneous electron gas: M. Wierzbowska and J. W. Krogh, Phys. Rev. B71, 014509(2005)[DFT][Superconductor]
Describing static correlation: M. Fuchs, Y.-M. Niquet, X. Gonze and K. Burke, J. Chem. Phys., Vol. 122, No. 9, 094116(2005)[Bond dissociation][KS-DFT]
HSE: J. Heyd, G. E. Scuseria and M. Ernzerhof, J. Chem. Phys. 118, 8207(2003); J. Heyd and G. E. Scuseria, J. Chem. Phys. 120, 7274(2004); J. Uddin, J. E. Peralta and G. E. Scuseria, Phys. Rev. B71, 155112(2005)[Bulk PtO]; A. F. Izmaylov, G. E. Scuseria and M. J. Frisch, J. Chem. Phys., Vol. 125, No. 10, 104103(2006)[Efficient evaluation of short-range HF exchange][Large molecule][Periodic system]
IncDFT: S. T. Brown and J. Kong, Chemical Physics Letters 408, 359(2005)[Efficiency of DFT][Some old tricks]
Second-harmonic polarizability: R. Leitsmann, W. G. Schmidt, P. H. Hahn and F. Bechstedt, Phys. Rev. B71, 195209(2005)[Electron-hole attraction][GW][Time-dependent perturbation]
Fukui function as correlation hole: R. F. Nalewajski, Chemical Physics Letters 410, 335(2005)
Generic Galilean-invariant exchange-correlation functional: Y. Kurzweil and R. Baer, Phys. Rev. B72, 035106(2005)[Quantum memory]
New Measure of Electron Correlation: A. D. Gottlieb and N. J. Mauser, Phys. Rev. Lett., Vol. 95, No. 12, 123003(2005)
Functional designed to include surface effects: R. Armiento and A. E. Mattsson, Phys. Rev. B72, 085108(2005)[Self-consistent DFT]
Bayesian Error Estimation: J. J. Mortensen, et. al., Phys. Rev. Lett., Vol. 95, No. 21, 216401(2005)[DFT]
Time-independent excited-state density-functional theory: P. Samal, M. K. Harbola and A. Holas, Chemical Physics Letters 419, 217(2006)[Density-to-potential map]
Coulomb attenuated exchange-correlation energy functional M. J. G. Peach, et., Phys. Chem. Chem. Phys., 8, 558(2006)[Assessment]
Localised second-order Brueckner correlation method: A. Hesselmann, Phys. Chem. Chem. Phys., 8, 563(2006)
Brueckner-Hartree-Fock study: A. Emperador, E. Lipparini and El. Serra, Phys. Rev. B73, 235341(2006)[Circular quantum dot]
Accurate and efficient method for the treatment of exchagne: A. Sorouri, W. M. C. Foulkes and N. D. M. Hine, J. Chem. Phys., Vol. 124, No. 6, 064105(2006)[Plane-wave basis]
Coherent states/density functional theory: K. Tsereteli, Y. Yan and J. A. Morales, Chemical Physics Letters 420, 54(2006)[TDDFT][TDKS][MD]
Kohn's theory: R. Resta, J. Chem. Phys., Vol. 124, No. 10, 104104(2006)[Insulating state][Quantum-chemistry viewpoint]
Exact energy expression: A. Nagy and Zs. Janosfalvi, Philosophical Magazine, Vol. 86, No. 13-14, 2101(2006)[Strong-interaction limit]
Screened-exchange stress tensor: M. C. Gibson, S. Brand and S. J. Clark, Phys. Rev. B73, 125120(2006)
Kohn-Sham inversion: R. Astala and M. J. Stott, Phys. Rev. B73, 115127(2006)[Iterative energy minimization]
Multideterminant DFT: S. Paziani, S. Moroni, P. Gori-Giorgi and G. B. Bachelet, Phys. Rev. B73, 155111(2006)[LSD functional]
delta f(r) descripter: C. Morell, A. Grand and A. Toro-Labbe, Chemical Physics Letters 425, 342(2006)[Theoretical approach]
Legendre-transform function: P. W. Ayers and W. Yang, J. Chem. Phys., Vol. 124, No. 22, 224108(2006)
Nonuniversality: J. Katriel, S. Roy and M. Springborg, J. Chem. Phys., Vol. 124, No. 23, 234111(2006)[Commonly used correlated energy]
Correlation KS potential: S. Rigamonti and C. R. Proetto, Phys. Rev. B73, 235319(2006)[Quasi-2D electron gas]; J. M. Pitarke, L. A. Constantin and J. P. Perdew, Phys. Rev. B74,045121(2006)[RPA][Nonempirical DF]
Complex transition density: M. Ernzerhof, J. Chem. Phys., Vol. 125, No. 12, 124104(2006)
Slowly varying electron gas: J. P. Perdew, L. A. Constantin, E. Sagvolden and K. Burke, Phys. Rev. Lett., Vol. 97, No. 22, 223002(2006)[Relevance][Atom][Molecule][Solid]
Hohenberg-Kohn Theorem: A. Wasserman and N. Moiseyev, Phys. Rev. Lett., Vol. 98, No. 9, 093003(2007)[Lowest-energy resonance][Unbound system]
Solving the Kadanoff-Baym equations: N. E. Dahlen and R. van Leeuwen, Phys. Rev. Lett., Vol. 98, No. 15, 153004(2007)[Inhomogeneous system][Application to atoms and molecules]
Exchange and correlation near the nucleus: Z. Qian, Phys. Rev. B75, 193104(2007)
Joint DFT: S. A. Petrosyan, J. Briere, D. Roundy and T. A. Arias, Phys. Rev. B75, 205105(2007)[Solvated system]
Wannier functions and exchange integrals: V. V. Mazurenko, et al., Phys. Rev. B75, 224408(2007)
Electronic viscosity in a quantum well: R. D'Agosta, M. Di Ventra and G. Vignale, Phys. Rev. B76, 035320(2007)
Quantum chains: F. C. Alcaraz and K. Capelle, Phys. Rev. B76, 035109(2007)
Lieb-Oxford bound: M. M. Odashima and K. Capelle, J. Chem. Phys., Vol. 127, No. 5, 054106(2007)[How tight]
General performance of DF: S. F. Sousa, P. A. Fernandes and M. J. Ramos, J. Phys. Chem. A, 111, 10439(2007)[Review]
Conceptual DFT: P. Geerlings and F. De Proft, Phys. Chem. Chem. Phys., 10, 3028(2008)[Chemical relevance][Higher response functions]
Bethe ansatz DFT: S. Schenk, M. Dzierzawa, P. Schwab and U. Eckern, Phys. Rev. B78, 165102(2008)[Successes and failures]
Inaccuracy of DFT calculations: J. Cha, S. Lim, C. Ho Choi, M. Cha and N. Park, Phys. Rev. Lett., Vol. 103, No. 21, 216102(2009)[Dihydrogen binding energetics onto Ca cation centers]
Are Kohn-Sham conductances accurate?: H. Mera and Y. M. Niquet, Phys. Rev. Lett., Vol. 105, No. 21, 216408(2010)
Effective 3-body interaction: A. Gezerlis and G. F. Bertsch, Phys. Rev. Lett., Vol. 105, No. 21, 212501(2010)[Mean-field][DFT]
"SPECIAL TOPIC: ADVANCES IN DENSITY FUNCTIONAL THEORY": The Journal of Chemical Physics, Volume 140, Issue 18, 14 May 2014
Corrections to Thomas-Fermi Densities: R. F. Ribeiro, D. Lee, A. Cangi, P. Elliott and K. Burke, Phys. Rev. Lett., Vol. 114, No. 5, 050401(2015)[Turning points and beyond]
Accessing a new class of densities without the symmetry dilemma: J. Lee, L. W. Bertels, D. W. Small and M. Head-Gordon, Phys. Rev. Lett., 123[11], 113001(2019)[KS DFT][Complex][Spin-restricted orbital]
Jacob's ladder: P. de Silva and C. Corminboeul, J. Chem. Phys. 143, 111105(2015)[New class][Non-empirical][Third rung]
LDA-1/2: L. G. Ferreira, M. Marques and L. K. Teles, Phys. Rev. B78, 125116(2008)[Approximation to DFT][Band gap][Semiconductor]

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