- 目次
- 方法編
- 基礎編
- 技術編
- 実践編
- 番（論）外編
-
-
これは用語集に載せる程ではないが、忘れてはならないバンド計算及び関連
研究分野の用語、論文、その他諸々の事柄に関しての備忘録です。決して
美貌録や貧乏録
ではありません。これらは思い付いた順に書いていきます。ＡＢＣ順
でもあいうえお順でもありません。
また、間違いや
誤った記述があるかもしれません。ご注意下さい。
（メイルでの御指摘大歓迎です）
各項目で指摘されている参考論文は必ずしもオリ
ジナルなものではありません。参考論文中の参考文献等から辿って、
より詳しい情報（オリジナル論文、解説論文、研究者名など）を得なければな
らない場合もあります。あくまで（筆者の）備忘のためのものであるというこ
とを忘れないで下さい。
- Orbital Free
Method: S. Watson, B. J. Jesson, E. A. Carter and P. A.
Madden, Europhys. Lett., 41(1), 37(1998)
- J. A. Anta, B. J. Jesson and P. A. Madden,
Phys. Rev. B58, 6124(1998)
- B. Zhou, V. L. Ligneres and E. A. Carter, J. Chem. Phys.,
Vol. 122, No. 4, 044103(2005)[Improving][Covalent]
- D. J. Gonzalez, L. E. Gonzalez and M. J. Stott,
Phys. Rev. Lett., Vol. 94, No. 7, 077801(2005)[Liquid-vapor
interface][Liquid binary alloy][OF-AIMD]
- J. Chai and J. D. Weeks, Phys. Rev. B75,
205122(2007)[Orbital-free DFT][Kinetic potential][Ab initio
local PS]
- G. Ho, M. T. Ong, K. J. Casperson and E. A. Carter,
Phys. Chem. Chem. Phys., 9,
4951(2007)[Energetics][Kinetics][Vacancy diffusion and
aggregation][Shocked][OF-DFT]
- C. Huang and E. A. Carter, Phys. Chem. Chem. Phys.,
10, 7109(2008)[Transferable local PS]
- C. Huang and E. A. Carter, Phys. Rev. B81,
045206(2010)[Nonlocal orbital-free kinetic energy DF][Semiconductor]
- J. Lehtomäki, I. Makkonen, M. A. Caro, A. Harju1 and
O. Lopez-Acevedo, J. Chem. Phys. 141, 234102(2014)[Orbital-free
density functional theory][Implementation][Projector augmented-wave
method]
- W. Mi, X. Shao, C. Su, Y. Zhou, S. Zhang, Q. Li, H. Wang,
L. Zhang, M. Miao, Y. Wang, Y. Ma, Computer Physics Communications
200, 87(2016)[ATLAS][Real-space finite-difference
implementation]
- FP-DSUM:
first principles (FP) calculation with a mesoscopic-scale
disclination-strucuture units model (DSUM), O. A. Shenderova, D. W.
Brenner, A. A. Nazaroy, A. E. Romanov and L. H. Yang, Phys. Rev.
B57, R3181(1998), Multiscale modeling
approach
- Density-functional-theory-based local
quasicontinum method: M. Fago, R. L. Hayes, E. A. Carter
and M. Oritz, Phys. Rev. B70,
100102(R)(2004)[Prediction][Dislocation nucleation][Multiscale
material model]
- Projector augmented
wave method: N. A. W. Holzwarth, G. E. Matthews, A. R.
Tackett and R. B. Dunning, Phys. Rev. B57, 11827(1998)
- FLASTO:
Full-Potential Linearized augmented Slater-type orbital method, R. E.
Watoson and M. Weinert, Phys. Rev. B58, 5981(1998)
- Full-potential nonorthogonal local-orbital
minimum-basis band-structure scheme: K. Koepernik and H. Eschrig,
Phys. Rev. B59, 1743(1999)
- Augmented
Fourier component method: E. E. Krasovskii, F. Starrost and
W. Schattke, Phys. Rev. B59, 10504(1999)
- Third generation
LMTO : R. W. Tank and C. Arcangeli,
phys. stat. sol. (b)217, 89(2000)
- CASSCF-MD(AIMD) : R. L. Hayes, E. Fattal,
N. Govind and E. A. Carter, J. Am. Chem. Soc. 123, 641(2001)
- revGPM(revised global parametrization
method) : B. Magyari-Köpe, L. Vitos, B. Johansson and J. Kollar,
Phys. Rev. B66, 092103(2002)[Origin of octahedral tilting]
- Real-Space
Order-N Electronic Structure Calculation: K. Varga,
Z. Zhang and S. T. Pantelides, Phys. Rev. Lett., Vol. 93, No. 17,
176403(2004)[Lagrange function][Powerful basis sets]
- First-Principles
Recursion-Transfer-Matrix method(RTM): M. Tsukada,
K. Tagami, K. Hirose and N. Kobayashi, Journal of the Physical Society
of Japan, Vol. 74, No. 4, 1079(2005)[Quantum conductance][Molecular
bridge]
- Augmented space
recursion(ASR): K. K. Saha, A. Mookerjee and O. Jepsen,
Phys. Rev. B71, 094207(2005)[Random binary alloy][Agumented
space formulation]
- Bethe-Salpeter
equation : これは２電子波動関数の第一原理計算に関わっている
ことが分かりました（情報元は、赤井先生のところの小谷さんのページでした
〔既にアクセス不可〕）。先日のＪＲＣＡＴワークショップ（１／１２から１／
１４、１９９８）で、その方程式の名を初めて知ったのですが、何に使うのか
分かりませんでした（己の英語力のなさに呆れる^^;）。小谷さんのぺージを
見て初めて何に使われるものかは分かりましたが、詳細はいまだ（自分にとっ
ては）不明です。
- 参考文献：K. Hannewald, S. Glutsch and F. Bechstedt,
Phys. Rev. B62, 4519(2000)[Photoluminescence]
- 関連文献：L. X. Benedict, Phys. Rev. B66,
193105(2002)[Electron-hole interaction][Screening in the exchange
term]
- PBE : J. P.
Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77,
3865(1996) : 78, 1396(1997)
- GGA関連 : C.
Adamo and V. Barone, "Exchange functionals with improved long-range
behavior and adiabatic connection methods without adjustable
parameters: The mPW and mPW1PW methods", J. Chem. Phys.
108 (2), 664(1998)
- GGA関連２ :
J. Perdew, M. Ernzerhof, A. Zupan and K. Burke, "Nonlocality of the
density functional for exchange and correlation: Physical origins and
chemical consequences", J. Chem. Phys. 108, 1522(1998)
- New GGA :
A. D. Boese, N. L. Doltsinis, N. C. Handy and M. Sprik,
J. Chem. Phys., Vol. 112, No. 4, 1670(2000)
- meta-GGA: C. Adamo, J. Chem. Phys.,
Vol. 112, No. 6, 2643(2000)[Thermochemistry][Kinetic energy density
dependent EX]
- J. P. Perdew, J. Tao, V. N. Staroverov and G. Scuseria, J. Chem.
Phys., Vol. 120, No. 15, 6898(2004)[Realistic nonempirical DF]
- L. A. Constantin, J. P. Perdew and J. Tao,
Phys. Rev. B73, 205104(2006)[EX hole][Jellium surface energy]
- J. Tao, J. P. Perdew, A. Ruzsinszky, G. E. Scuseria,
G. I. Csonka and V. N. Staroverov, Philosophical Magazine, Vol. 87,
No. 7, 1071(2007)[Non-empirical construction][Performance]
- Reparametrization of a
meta-GGA : Y. Zhang and D. R. Salahub, Chemical
Physics Letters 436, 394(2007)[Improved descriptions of van der Waals
interactions]
- New parametrization
(GGA) : A. D. Boese and N. C. Handy, J. Chem. Phys.,
Vol. 114, No. 13, 5497(2001)
- F. Tran, R. Laskowski, P. Blaha and K. Schwarz,
Phys. Rev. B75, 115131(2007)@Performance on molecules, surfaces
and solids][Wu-Cohen GGA][Exchange-correlation energy functional]
- Revised
PBE: Y.Zhang and W. Yang, Phys. Rev. Lett., Vol. 80,
890(1998)（森川先生情報感謝）
- B. Hammer, L. B. Hansen and J. K. Norskov,
Phys. Rev. B59, 7413(1999)[Revised PBE]
- The PBE0
model: C. Adamo and V. Barone, J. Chem. Phys., Vol. 110,
No. 13, 6158(1999)
- C. Adamo, M. Cossi, G. Scalmani and V. Barone, Chemical Physics
Letters 307, 265(1999)[Polarizability]
- Modified
PBE: C. Adamo, J. Chem. Phys., Vol. 116, No. 14,
5933(2002)[Physically motivated][Improved performance]
- Extended
PBE: X. Xu and W. A. Goddard III, J. Chem. Phys., Vol. 121,
No. 9, 4068(2004)[Improved accuracy][Thermodynamic][Molecular system]
- PBE alpha
functional: G. K. H. Madsen, Phys. Rev. B75,
195108(2007)
- Kinetic energy
density dependent approximation: M. Ernzerhof and
G. E. Scuseria, J. Chem. Phys., Vol. 111, No. 3, 911(1999)[Local Tau
Approximation(LTA)]
- Full-potential
GGA: D. M. Bylander and L. Kleinman, Phys. Rev. B59,
6278(1999)
- More accurate
GGA: Z. Wu and R. E. Cohen, Phys. Rev. B73,
235116(2006)[Solid]
- MGGA:
J. Tao, J. Chem. Phys., Vol. 116, No. 6, 2335(2002)[Hybrid
exchange-correlation functional]
- Nonempirical
Meta-GGA: J. Tao and J. P. Perdew, Phys. Rev. Lett.,
Vol. 91, No. 14, 146401(2003)[Climbing DF ladder][Designed]
- Metageneralized GGA:
I. D. Prodan, G. E. Scuseria and R. L. Martin, Phys, Rev. B73,
045104(2006)[Assessment][Screened Coulomb hybrid DF]
- TPSS
meta-GGA: Y. Kanai, X. Wang, A. Selloni and R. Car,
J. Chem. Phys., Vol. 125, No. 23, 234104(2006)[Exchange-correlation
functional][Transition state][Reaction barrier]
- Semiempirical
GGA: T. W. Keal and D. J. Tozer, J. Chem. Phys., Vol. 121,
No. 12, 5654(2004)
- Nonequivalence: A. E. Mattsson, et.
al., Phys. Rev. B73, 195123(2006)[PBE][PW91]
- Hybrid
functional approach: C. Franchini, et. al.,
Phys. Rev. B72, 045132(2005)[VASP-PAW]
- Hybrid
LDA: M. M. Korshunov, et. al., Phys. Rev. B72,
165104(2005)[Generalized TB][Strongly correlated electron]
- Hybrid
exchange-correlation functional: A. Nakata, Y. Imamura and
H. Nakai, J. Chem. Phys., Vol. 125, No. 6, 064109(2006)[Core, valence
and Rydberg excitations][Core-valence-Rydberg B3LYP]
- Reliability of Hybrid
Functionals: M. Jain, J. R. Chelikowsky and S. G. Louie,
Phys. Rev. Lett., Vol. 107, No. 21, 216806(2011)[Predicting band gaps]
- Beyond LDA関連
: K. Burke, J. P. Perdew and M. Ernzerhof, J. Chem. Phys.,
Vol. 109, No. 10, 3760(1998)
- B97,B97-1,HCTH,HCTH-A : F. A. Hamprecht,
A. J. Cohen, D. J. Tozer and N. C. Handy, "Development and assessment
of new exchange-correlation functionals", J. Chem. Phys., Vol. 109,
No. 15, 6264
- Influence of
Electronic Correlation : P. Baranek and J. Schamps,
J. Phys. Chem. B, 103, 2601(1999)
- （実、逆）空間波動関数、
電荷密度、コンプトンプロファイル、構造因子、運動量密度の関係
- 実空間波動関数の絶対値の二乗が電荷密度
- 実空間波動関数をAuto correlationしてＢ関数（間違えてました）
- 実空間波動関数をフーリエ変換して運動量空間（ｋ空間、逆空間）の
波動関数
- 電荷密度をフーリエ変換して構造因子
- 構造因子を逆フーリエ変換して電荷密度
- Ｂ関数をフーリエ変換して運動量密度（間違
えてました）
- 運動量密度を逆フーリエ変換してＢ関数（間
違えてました）
- （７／９、１９９９）Rajendra先生ご指摘感
謝。千葉先生（旧無機材研）ご教示感謝。コンプトンプロファイルの記述をＢ
関数に修正。
- 逆空間波動関数を逆フーリエ変換して実空間波動関数
- 逆空間波動関数をAuto correlationして構造因子
- 逆空間波動関数の絶対値の二乗が運動量密度
- Ｂ関数：Ｂ（ｒ）
- 絶対値の二乗 : P(r) = |phi(r)|2（新井さん指摘感謝）
- Auto correlation : B(r) = int{phi*(r)phi(r+r')dr'},
int：積分、畳み込みとはちょっと違う。
- Dynamic mean-field
density functional approach : N. M. Maurits, A. V.
Zvelindovsky and J. G. E. M. Fraaije, J. Chem. Phys. 108(6),
2638(1998)
- Origin of conductance
quantization : I. P. Batra, Surface Science 395, 43(1998)
- Tunneling
conductance : H. Ishida, D. Wortmann and T. Ohwaki,
Phys. Rev. B70, 085409(2004)
- New quantum transition
state theory : E. Pollak and J.-L. Liao, J. Chem. Phys.,
Vol. 108, No. 7, 2733(1998)
- Hyperplanar transition
state theory : G. H. Johannesson and H. Jonsson,
J. Chem. Phys., Vol. 115, No. 21, 9644(2001)[Optimization]
- ECP: Energy-Consistent
Pseudopotential
Effective Core Potential(NWChem)
- Effective Core
Potential (derived from Troullier-Martins PS):
A. Alkauskas, A. Baratoff and C. Bruder, J. Phys. Chem. A, 108,
6863(2004)[Response function basis set]
- Effective Group
Potential(EGP): R. Poteau, I. Ortega, F. Alary,
A. R. Solis, Jean-Claude Barthelat and Jean-Pierre Daudey, J, Phys.
Chem. A, 105, 198(2001)[1][Method]
R. Poteau, F. Alary, H. A. El Makarim, Jean-Louis Heully,
Jean-Claude Barthelat and Jean-Pierre Daudey, J, Phys. Chem. A,
105, 206(2001)[2][Extraction][Transferability][Chemical
group][Covalent][Donner][Acceptor][Bond]
- LDA++ : A.
I. Lichtenstain and M. I. Katsnelson, Phys. Rev. B57,
6884(1998)
- M. I. Katsnelson and A. I. Lichtenstein, J. Phys.: Condens.
Matter 11, 1037(1999)[Magnetic]
- LDA+U : H.
Sawada, Y. Morikawa, K. Terakura and N. Hamada, Phys. Rev. B56,
12154(1997),
(Original):A. I. Liechtenstein, V. I. Anisimov and J. Zaanen, Phys.
Rev. B52, R5467(1995)
- Vlasov-LDA
: A. Domps, P.-G. Reinhard and E. Suraud, Phys. Rev. Lett., Vol. 81,
No. 25, 5524(1998)[TDLDA]
- Time-Dependent
Density-Functional Theory-Response Theory:TD-DFRT :
P. Boulet, H. Chermette, C. Daul, F. Gilardoni, F. Rogemond, J. Weber
and G. Zuber, J. Phys. Chem. A, 105, 885(2001)[Absorption
spectra][delta-SCF]
- Time-Dependent
Discrete variable representation: TDDVR : B. Barkakaty and
S. Adhikari, J. Chem. Phys., Vol. 118, No. 12, 5302(2003)[Tunneling
problem]
- Thermal density
functional theory : M. G. Grigorov, J. Weber, N.
Vulliermet, H. Chermette and J. M. J. Tronchet, J. Chem. Phys., Vol.
108, No. 21, 8790(1998)
- Time-Dependent
Thermal TRansport Theory : R. Biele, R. D'Agosta and
A. Rubio, Phys. Rev. Lett., Vol. 115, No. 5, 056801(2015)
- Density-functional
perturbation theory : A. Debernardi, Phys. Rev. B57,
12847(1998)
- Generalized
variational density functional perturbation theory :
A. Putrino, D. Sebastiani and M. Parrinello, J. Chem. Phys., Vol. 113,
No. 17, 7102(2000)[CPMD]
- Density
functional perturbation orbital theory : D. Seo,
J. Chem. Phys., Vol. 125, No. 15, 154105(2006)[Spin polarization]
- Metric tensor
formulation of strain : D. R. Hamann, X. Wu, K. M. Rabe and
D. Vanderbilt, Phys. Rev. B71, 035117(2005)[DFPT]
- Real space
pseudopotential approach : E. S. Kadantsev and M. J. Stott,
Phys. Rev. B71, 045104(2005)[DFPT][Vibrational frequency]
- Many-body perturbation
theory : B. Farid, Philosophical Magagine Letters, Vol. 79,
No. 8, 581(1999)
- Relativistic
Many-Body Perturbation Theory (RMBPT): P. Indelicato,
E. Lindroth and J. P. Desclaux, Phys. Rev. Lett., Vol. 94, No. 2,
013002(2005)[Nonrelativistic limit][Dirac-Fock code][Brillouin
configuration]
- Extended Koopmans's
theorem : p15298, P. R. C. Kent, R. Q. Hood, M. D. Towler,
R. J. Needs and G. Rajagopal, Phys. Rev. B57, 15293(1998)
- Koopmans' theorem for
disordered quantum dots : P. N. Walker, G. Montambaux and
Y. Gefen, Phys. Rev. B60, 2541(1999)
- Large quantum
dots : H. Jiang, H. U. Baranger and W. Yang,
Phys. Rev. B68, 165337(2003)[DFT simulation]
- Grid-free density
functional theory : K. R. Glaesemann and M. S. Gordon,
J. Chem. Phys., Vol. 108, No. 24, 9959(1998)
- S. Varga, J. Phys. Chem., Vol. 127, No. 11,
114108(2007)[Grid-free DF][Periodic]
- LAP
functional : H. A. Duarte, E. Proynov and D. R. Salahub, J.
Chem. Phys., Vol. 109, No. 1, 26(1998), Reference: E. Proynov, E.
Ruiz, A. Vela and D. R. Salahub, Int. J. Quantum Chem. 29,
61(1995)
- Density-Functional
Theory for Superconductors : Section II(p1026), B. L.
Gyorffy, Z. Szotek, W. M. Temmerman, O. K. Andersen and O. Jepsen,
Phys. Rev. B58, 1025(1998)
- Ab initio
theory of superconductivity. I. : M. Lüders, et. al.,
Phys. Rev. B72, 024545(2005)[DF formalism][Approximate
functional]
- Ab initio
theory of superconductivity. II. : M. A. L. Marques,
et. al., Phys. Rev. B72, 024546(2005)[Application][Elemental
metal]
- Superconducting
Properties from first principles : A. Floris, et. al.,
Phys. Rev. Lett., Vol. 94, No. 3, 037004(2005)
- Magnetic-field-induced
superconductivity : K. Capelle, Phys. Rev B65,
100515(R)(2002)[Exchange-correlation effect]
- Anisotropic
Eliashberg Theory : H. J. Choi, M. L. Cohen and
S. G. Louie, Phys. Rev. B73, 104520(2006)[Two-band
model][Superconducting]
- Maximum
phonon-mediated superconducting transition temperature : J.
E. Moussa and M. L. Cohen, Phys. Rev. B74, 094520(2006)[Two
bands]
- Semi-infinite
crystals : W. Hummel and H. Bross, Phys. Rev. B58,
1620(1998)
- Constrained
density-functional theory : H. Meider and M. Springborg, J.
Phys.: Condens. Matter 10, 6953(1998)
- Electron transfer
parameters : Q. Wu and T. V. Voorhis, J. Phys. Chem. A,
110, 9212(2006)[Direct calculation][Constrained DFT][Marcus
theory]
- A new relativistic
theory : T. Nakajima and K. Hirao, Chemical Physics Letters
302, 383(1999)
T. Nakajima, T. Suzumura and K. Hirao, Chemical Physics Letters 304,
271(1999)
- Exact relativistic
electronic Hamiltonian : M. Filatov and D. Cremer, J. Chem.
Phys., Vol. 119, No. 22, 11526(2003)[Representation][Regular
approximation]
- Relativistic density
functional theory : H. M. Quiney and P. Belanzoni, J. Chem.
Phys., Vol. 117, No. 12, 5550(2002)[Gaussian basis sets]
- Relativistic
density-functional theory : Chung-Yuan Ren, Horng-Tay Jeng
and Chen-Shiung Hsue, Phys. Rev. B66,
125105(2002)[Interconfigurational energy][2rd and 3rd transition-metal
rows]
- Relativistic Density
Functional Calculation for Pt 2 : J. Anton,
T. Jacob, B. Fricke and E. Engel, Phys. Rev. Lett., Vol. 89, No. 21,
213001(2002)
- Relativistic
correction : A. Crepieux and P. Bruno,
Phys. Rev. B64, 094434(2001)
- Two-spinor fully
relativistic FEM: O. Kullie, D. Kolb and A. Rutkowski,
Chemical Physics Letters 383, 215(2004)[Two-center Coulomb problem]
- Excited
state : E. R. Bittner and D. S. Kosov, J. Chem. Phys., Vol.
110, No. 14, 6645(1999)[RPA][Hellmann-Feynman forces for excited
states]
- I. Hamada, Journal of the Physical Society of Japan, Vol. 82,
No. 10, 105002(2013)[Hellmann-Feynman force][DFT+U][Ultrasoft
pseudopotential]
- Multiresolution
analysis : T. A. Arias, Review of Modern Physics, Vol. 71,
No. 1, 267(1999)[Wavelet]
[Wavelet]:K. Cho, T. A. Arias, J. D. Joannopoulos and P. K. Lam,
Phys. Rev. Lett., Vol. 71, No. 12, 1808(1993)
[Wavelet]:S. Han, K. Cho and J. Ihm, Phys. Rev. B60,
1437(1999)[AE-DF]
- Wavelet
approximation : Heinz-Jürgen Flad, W. Hackbusch,
D. Kolb and R. Schneider, J. Chem. Phys., Vol. 116, No. 22,
964(2002)[Correlated wave function][Basic]
- H. Luo, D. Kolb, Heinz-Jürgen Flad, W. Hackbusch,
T. Koprucki, J. Chem. Phys., Vol. 117, No. 8, 3625(2002)[Hyperbolic
wavelet][Adaptive approximation]
- Colle-Salvetti-type
correlation functional : T. Tsuneda, T. Suzumura and
K. Hirao, J. Chem. Phys., Vol. 110, No. 22, 10664(1999)
- Force(FP-LMTO) : M. Springborg and A. Pohl,
J. Phys.: Condens. Matter 11, 7243(1999)
- Wind force :
P. J. Rous and D. N. Bly, Phys. Rev. B62, 8478(2000)[Adatom
electromigration][Heterogeneous surface]
- Current-induced
force(FP-LMTO) : T. N. Todorov, J. Hoekstra and
A. P. Sutton, Philosophical Magazine B, Vol. 80, No. 3,
421(2000)[Atomic-scale][Conductor]
- Nanoscale
conductor : M. Di Ventra and N. D. Lang,
Phys. Rev. B65, 045402(2002)[Transport][Current]
- Field Emission
Current : Y. Gohda, Y. Nakamura, K. Watanabe and
S. Watanabe, Phys. Rev. Lett., Vol. 85, No. 8,
1750(2000)[Self-consistent DF]
- Ring
currents : A. Ligabue, A. Soncini and P. Lazzeretti, J. AM.
CHEM. SOC., Vol. 124, No. 9, 2008(2002)[Leap-frog effect][Benzene]
- Nonequilibrium
electron transport : M. Brandbyge, J. Mozos, P. Ordejon, J.
Taylor and K. Stokbro, Phys. Rev. B65, 165401(2002)[DFT]
- Quantum transport
calculations : Z. Yang, A. Tackett and M. Di Ventra,
Phys. Rev. B66, 041405(2002)[Variational][Nonvariational]
- Quantum
transport : C. Verdozzi, G. Stefanucci and C. Almbladh,
Phys. Rev. Lett., Vol. 97, No. 4, 046603(2006)[Classical nuclear
motion]
- Correlated electron
transport : P. Delaney and J. C. Greer, Phys. Rev. Lett.,
Vol. 93, No. 3, 036805(2004)[Molecular electronics]
- Geminal functional
theory : D. A. Mazziotti, J. Chem. Phys., Vol. 112, No. 23,
10125(2000)[Density matrix]
- Aufbau
Ansatz : B. C. Rinderspacher and P. R. Schreiner,
J. Chem. Phys., Vol. 123, No. 21, 214104(2005)[Geminal functional
theory]
- Transferable
atomic-type orbital basis sets : S. D. Kenny,
A. P. Horsfield and H. Fujitani, Phys. Rev. B62, 4899(2000)
- Density-functional
embedding : J. R. Trail and D. M. Bird,
Phys. Rev. B62, 16402(2000)[Plane-wave basis]
- Complete Electron
Nuclear Dynamics : E. Deumens and Y. Öhrn, J. Phys.
Chem. A, 105, 2660(2001)
- Propagationg the
density matrix : H. B. Schlegel, J. M. Milman,
S. S. Iyengar, G. A. Voth, A. D. Daniels, G. E. Scuseria and
M. J. Frisch, J. Chem. Phys., Vol. 114, No. 22,
9758(2001)[AIMD][Gaussian orbital][O(N)]
S. S. Iyengar, H. B. Schlegel, J. M. Millam, G. A. Voth,
G. E. Scuseria and M. J. Frisch, J. Chem. Phys., Vol. 115, No. 22,
10291(2001)
- Density
matrix : D. A. Micha, A. Santana and A. Salam,
J. Chem. Phys., Vol. 116, No. 13, 5173(2002)[Nonlinear optical
response][Femtosecond photodesorption][Surface]
- Density matrix
functional : J. Cioslowski and K. Pernal, J. Chem. Phys.,
Vol. 116, No. 13, 4802(2002)[Weak intermolecular interaction]
- Density-matrix
perturbation theory : M. Lazzeri and F. Mauri,
Phys. Rev. B68, 161101(2003)[Higher-order]
- Generalized
Perturbation Method (GPM): A. V. Ruban, S. Shallcross,
S. I. Simak and H. L. Skriver, Phys. Rev. B70,
125115(2004)[Magnetic configurational energy]
- Efficient
recursion : T. Ozaki, Phys. Rev. B64,
195110(2001)[O(N)][Inverting][Overlap matrix]
- T. Ozaki and K. Terakura, Phys. Rev. B64,
195126(2001)[O(N)][TB][Recursion]
- Conical
Intersections : D. R. Yarkony, J. Phys. Chem. A,
105, 6277(2001)[New conventional wisdom][Born-Oppenheimer
separation]
- Pressure-controlled
Tight-Binding Molecular Dynamics : T. Ito, K. Nishidate, M.
Baba and M. Hasegawa, Journal of the Physical Society of Japan,
Vol. 70, No. 9, 2593(2001)[O(N)][TBMD][Nanotube]
- Local spin :
A. E. Clark and E. R. Davidson, J. Chem. Phys., Vol. 115, No. 16,
7382(2001)
- Discrete cellular
method(DCM) : C. M. J. Wijers and P. L. de Boeij, Physica B
305, 220(2001)[Nonlocality][Optics]
- Kinetic energy density
functionals : N. Choly and E. Kaxiras, Solid State
Communications 121, 281(2002)[Non-periodic][O(N)]
- O(N)-like density
functional study : D. Raczkowski and C. Y. Fong,
Phys. Rev. B68, 014116(2003)[Defect]
- Thomas-Fermi
charge mixing : D. Raczkowski, A. Canning and L. W. Wang, Phys.
Rev. B64, 121101(R)(2001)[Self-consistency in DF calculations]
- Robust
mixing : L. D. Marks and D. R. Luke, Phys. Rev. B78,
075114(2008)[Ab initio Quantum mechanical calculations]
- Open quantum
systems : R. Xu and Y. Yan, J. Chem. Phys., Vol. 116, No. 21,
9196(2002)
- Coupled-perturbed
Kohn-Sham DFT : A. Hesselmann and G. Jansen, Chemical Physics
Letters 362, 319(2002)[SAPT][Intermolecular
induction][Exchange-induction]
- Dynamical correlation
function : B. Farid, Philosophical Magazine B, Vol. 82, No. 14,
1413(2002)[Many-particle ground-state wavefunction][Dynamical
self-energy operator]
- Calculation of
polarization : L. L. Boyer, M. J. Mehl and H. T. Stokes,
Phys. Rev. B66, 092106(2002)
- New method of molecular
dynamics : A. I. Landau, J. Chem. Phys., Vol. 117, No. 19,
8607(2002)[Constant pressure][Constant temperature]
- Pressure in case of
periodic boundary conditions : M. J. Louwerse and
E. J. Baerends, Chemical Physics Letters 421, 138(2006)[Virial][MD][
- Floquet-Bloch
Approach : D. F. Martinez, L. E. Reichl and G. A. Luna-Acosta,
Phys. Rev. B66, 174306(2002)[Quasienergy
band][Harmonically][Delta-function chain]
- Renormalized Magnetic
Force Theorem : P. Bruno, Phys. Rev. Lett., Vol. 90, No. 8,
087205(2003)[Exchange interaction parameter][Adiabatic spin-wave
spectra][Ferromagnet]
- Polarons and bipolarons
in polar liquids : G. N. Chuev, M. V. Fedorov and N. Russo,
Phys. Rev. B67, 125103(2003)[DFT]
- Finite-temperature
Anderson problem : J. Li and D. A. Drabold,
Phys. Rev. B68, 033103(2003)[Electron hopping][Localized state]
- Hellmann-Feynman
theorem : O. E. Alon and L. S. Cederbaum,
Phys. Rev. B68, 033105(2003)[Degenracy]
- Hellmann-Feynman
theorem : F. Moscardo, Chemical Physics Letters 428,
187(2006)[Universal density functional]
- A new approach to
electron-electron interaction : M. W. C. Dharma-wardana, Solid
State Communications 127, 783(2003)[Strongly correlated
system][Spin-polarization][Temperature]
- General two-body
cluster expansion : E. R. Davidson, Phys. Rev. Lett., Vol. 91,
No. 12, 123001(2003)[Exactness][Many-body quantum theory]
- S. Ronen, Phys. Rev. Lett., Vol. 91, No. 12,
123002(2003)[Many-body Hamiltonian]
- Many-body aspects of
positron annihilation : V. Apaja, S. Denk and E. Krotscheck,
Phys. Rev. B68, 195118(2003)[Electron gas]
- Ab initio
Green's function formalism : C. Buth, U. Birkenheuer,
M. Albrecht and P. Fulde, Phys. Rev. B72, 195107(2005)
- Green's function
formalism : R. Sainidou, N. Stefanou and A. Modinos, Phys. Rev.
B69, 064301(2004)[Photonic crystal]
- Phononic
lattice : M. Sigalas, et. al., Z. Kristallogr. 220,
765(2005)[FDTD]
Vol. 220, 9-10/2005: Phononic Crystals - Sonic Band-Gap Materials,
Edited by I. E. Psarobas
- Electron-phonon
interaction : R. van Leeuwen, Phys. Rev. B69,
115110(2004)[First-principles approach]
- Electron-phonon
interaction : O. Rösch and O. Gunnarsson,
Phys. Rev. Lett., Vol. 93, No. 23, 237001(2004)[Strongly correlated
system]
- Parrinello-Rahman method revisited :
R. Martonk, A. Laio and M. Parrinello, Phys. Rev. Lett., Vol. 90,
No. 7, 075503(2003)[Metadynamics][Predicting]
- History-Dependent
Metadynamics : C. Micheletti, A. Laio and M. Parrinello,
Phys. Rev. Lett., Vol. 92, No. 17,
170601(2004)[Reconstructing][Density of states]
- Nonequilibrium
Metadynamics : G. Bussi, A. Laio and M. Parrinello,
Phys. Rev. Lett., Vol. 96, No. 9, 090601(2006)[Equilibrium free
energy]
- Assessing the
Accuracy : A. Laio, A. Rodriguez-Fortea, F. L. Gervasio,
M. Ceccarelli and M. Parrinello, J. Phys. Chem. B, 109,
6714(2005)[Metadynamics]
- Transformation
pathway : R. Martonak, D. Donadio, A. R. Oganov and
M. Parrinello, Phys. Rev. B76, 014120(2007)[Four- to
six-coordinated silica]
- The Fisher-Shannon
information plane : E. Romera and J. S. Dehesa, J. Chem. Phys.,
Vol. 120, No. 19, 8906(2004)[Electron correlation tool]
- Fisher
information : A. Nagy, Chemical Physics Letters 425,
154(2006)[Two-electron entangled artificial atom]
- Scaled Schrödinger
equation : H. Nakatsuji, Phys. Rev. Lett., Vol. 93, No. 3,
030403(2004)[Exact wave function]
- First-Principles
Statistical Mechanics : K. Reuter, D. Frenkel and M. Scheffler,
Phys. Rev. Lett., Vol. 93, No. 11, 116105(2004)[Steady
state][Heterogeneous catalysis][Ab initio kMC][TST]
- Variational
grand-canonical electronic structure method : S. Jacobi and
R. Baer, J. Chem. Phys., Vol. 123, No. 4, 044112(2005)[Open
system][Optimized effective field][Optimized effective free energy]
- Free energy
space : D. Branduardi, F. L. Gervasio and M. parrinello,
J. Chem. Phys., Vol. 126, No. 5, 054103(2007)[From A to B]
- Do not guarantee the
validity of the adiabatic approximation : D. M. Tong, K. Singh,
L. C. Kwek and C. H. Oh, Phys. Rev. Lett., Vol. 95, No. 11,
110407(2005)[Quantitative condition][Adiabatic theorem]
- 関連文献：K. P. Marzlin and B. C. Sanders, Phys. Rev. Lett.,
Vol. 93, No. 16, 160408(2004)
- Ab initio
Ehrenfest dynamics : X. Li, J. C. Tully, H. B. Schlegel and
M. J. Frisch, J. Chem. Phys., Vol. 123, No. 8, 084106(2005)
- Interacting Bloch
Electrons : T. Kita and M. Arai, Journal of the Physical
Society of Japan, Vol. 74, No. 10, , 2813(2005)[Magnetic
field][[Magnetic susceptibility][dHvA]
- New
self-consistent-field theory : S. A. Baeurle, G. V. Efimov and
E. A. Nogovitsin, J. Chem. Phys., Vol. 124, No. 22,
224110(2006)[Canonical ensemble]
- Harris density
functional : F. W. Averill and G. S. Painter,
Phys. Rev. B73, 235125(2006)[Self-consistent atom fragment
approximation]
- First-principles
combinatorial design : A. Franceschetti, S. V. Dudiy,
S. V. Barabash and A. Zunger, Phys. Rev. Lett., Vol. 97, No. 4,
047202(2006)[Transition temperature][Multicomponent system]
- Dissipative phenomena
and acoustic phonons : S. Majaniemi and M. Grant,
Phys. Rev. B75, 054301(2007)[Isothermal crystal][DFT study]
- Coupled-Cluster and
Configuration-Interaction Calculation : M. Horoi, et al., Phys.
Rev. Lett., Vol. 98, No. 11, 112501(2007)[Heavy nuclei]
- First-Principles
Quantum Dynamics : P. Deuar and P. D. Drummond,
Phys. Rev. Lett., Vol. 98, No. 12, 120402(2007)[Correlations in a BEC
collision][150000 atoms]
- Yukawa bosons :
K. K. Rajagopal, Phys. Rev. B76, 054519(2007)[2D harmonic
confinement][KS][DFT]
- Simultaneously negative
bulk modulus and mass density : Y. Ding, Z. Liu, C. Qiu and
J. Shi, Phys. Rev. Lett., Vol. 99, No. 9, 093904(2007)[Metamaterial]
- Dirac semimetal in
3D : S. M. Young, S. Zaheer, J. C. Y.Teo, C. L. Kane,
E. J. Mele and A. M. Rappe, Phys. Rev. Lett., Vol. 108, No. 14,
140405(2012)
- Floating electron
states : Y. Matsushita, S. Furuya and A. Oshiyama,
Phys. Rev. Lett., Vol. 108, No. 24, 246404(2012)[Covalent
semiconductor]
- Periodic table up to =<
172 : P. Pyykko, Phys. Chem. Chem. Phys., 13,
161(2011)[Dirac-Fock calculation][Atoms and ions]
- Superheavy
elements : K. Umemoto and S. Saito, Journal of the Physical
Society of Japan, Vol. 65, No. 10, 3175(1996)[Electronic
configuration][g electron][Quantum electrodynamical correction]
- Refined Pareto
Approach : K. Lejaeghere, S. Cottenier and V. V. Speybroeck,
Phys. Rev. Lett., Vol. 111, No. 7, 075501(2013)[VASP][Ranking the
stars][Computational materials design]
- Error Estimates for
Solid-State Density-Functional Theory Prediction :
K. Lejaeghere, V. V, Speybroeck, G. V. Oost and S. Cottenier, Critical
Reviews in Solid State and Materials Sciencies, 39,
1(2014)[Overview][Ground-state elemental crystal]
- Fully Parameter-Free
Calculation of Optical Spectra : J. A. Berger,
Phys. Rev. Lett., Vol. 115, No. 13, 137402(2015)[Simple polarization
functional]
- Dipole and quadrupole
moments of molecules in crystals : A. E. Whitten,
C. J. Radford, J. J. McKinnon and M. A. Spackman,
J. Chem. Phys. Vol. 124, 074106(2006)[Integration over Hirshfeld
surfaces]
- Reproducibility in
density functional theory calculation : Computational Chemistry
Highlights: Thursday, April 14, 2016（←参考文献も参照）
（参考サイト）Comparing Solid State DFT Codes, Basis Sets and Potentials(Center for Molecular Modeling)
- Collective electronic excitations : P. Cudazzo and L. Wirtz, Phys. Rev. B 104, 125101 (2021)[Charge density wave][CDW][CuTe]
- 2D materials exhibiting charge density waves : S. Chowdhury, H. M. Hill, A. F. Rigosi, P. M. Vora, A. R. H. Walker, F. Tavazza, arXiv:2201.06615[Review][Theoretical and computational methods][Charge density wave]
- Charged periodic systems : M. C. da Silva, et al., Phys. Rev. Lett., 126, 076401 (2021)[Self-consistent potential correction]
- Hermite-Gaussian
smearing : S. de Gironcoli, Phys. Rev. B51,
6773(1995)
- Linear-response
theory : P. Giannozzi, S. de Gironcoli, P. Pavone and S.
Baroni, Phys. Rev. B43, 7231(1991)
- Density-response
function : L. Campillo, J. M. Pitarke and A. G. Eguiluz,
"Electronic stopping power of aluminum crystal", Phys. Rev.
B58, 10307(1998)
- Force-inversion (FI)
technique : Y. Tateyama, T. Ogitsu, K. Kusakabe and S.
Tsuneyuki, Phys. Rev. B54, 14994(1996)
- Critical path
method : K. Kato, J. Phys.: Condens. Matter 5,
6387(1993)
- Coherent-state path
integrals : B. Burghardt, J. Eicke and J. Stolze, J. Chem.
Phys. 108(4), 1562(1998)
- Path integrals at
constant pressure : G. J. Martyna, A. Hughes and M. E.
Tuckerman, J. Chem. Phys., Vol. 110, No. 7, 3275(1999)
- Path integral
simulations of rotors : D. Marx and M. H. Müser,
J. Phys.: Condens. Matter 11, R117(1999)
- Fluxional
symmetric rotor dimers : H. T. Crogman and W. G. Harter, J.
Chem. Phys., Vol. 121, No. 19, 9297(2004)[Frame transformation]
- Path-integral(Composite fermions and
bosons) : P. Beran, Phys. Rev. B59, 9725(1999)
- Nonzero-temperature
path-integral : M. Skorobogatiy and J. D. Joannopoulos,
Phys. Rev. B60, 1433(1999)[Grand canonical][Fermion][Boson]
- Path integral
molecular dynamics : S. Miura and S. Okazaki,
J. Chem. Phys., Vol. 112, No. 23,
10116(2000)[Bose-Einstein][Fermi-Dirac][Statistics]
- Bose-Einstein
condensation : R. Ramakumar and A. N. Das,
Phys. Rev. B72, 094301(2005)[TB band]
- Path Integral Monte
Carlo(PIMC) : B. Militzer and D. M. Ceperley,
Phys. Rev. Lett., Vol. 85, No. 9, 1890(2000)[Shock hugoniot]
- Path Integral Monte
Carlo(PIMC) : S. Weiss and R. Egger, Phys. Rev. B72,
245301(2005)[Interacting few-electron quantum dot][SOC]
- Path Integral MD(ab
initio MO) : M. Shiga, M. Tachikawa and S. Miura, Chemical
Physics Letters 332, 396(2000)
- Fixed-Centroid Path
Integral : T. Lopez-Ciudad and R. Ramirez, J. Chem. Phys.,
Vol. 113, No. 24, 10849(2000)[Spectral decomposition][Bloch equation]
- Path integral
centroid MD : K. Kinugawa, H. Nagao and K. Ohta,
J. Chem. Phys., Vol. 114, No. 4, 1454(2001)[Semiclassical][Many-body
Bose/Fermi systems]
- Fourier Path
Integral(FPI) : S. L. Mielke and D. G. Truhlar,
J. Chem. Phys., Vol. 114, No. 2, 621(2001)[Eight path
integral][Quantum mechanical][Free energy]
- Adiabatic
Linearlized Path Integral(FPI) : M. S. Causo, G. Ciccotti,
D. Montemayor, S. Bonella and D. F. Coker, J. Phys. Chem. B,
109, 6855(2005)[Quantum time correlation function][Electronic
transport]
- Herman-Kluk
propagator : J. C. Burant and V. S. Batista,
J. Chem. Phys., Vol. 116, No. 7, 2748(2002)[Real time][Path intergral]
- Lattice
vibrations : J. R. Chelikowsky and S. G. Louie, Phys. Rev.
B29, 3470(1984), [p3479]
- Anharmonic
vibrational properties : V. Barone, J. Chem. Phys.,
Vol. 122, No. 1, 014108(2005)[Fully automated second-order
perturbative]
- Ewald method
: A. H. Widmann and D. B. Adolf, Computer Physics Communications 107,
187(1997)
- E. Spohr, J. Chem. Phys. 107(16), 6344(1997)
- M. Deserno and C. Holm, J. Chem. Phys., Vol. 109, No. 18,
7678(1998)(I)
- M. Deserno and C. Holm, J. Chem. Phys., Vol. 109, No. 18,
7694(1998)(II)
- Zhong-Hui Duan and R. Krasny, J. Chem. Phys., Vol. 113, No. 9,
3492(2000)[Multipole method]
- F. Hedman and A. Laaksonen, Chemical Physics Letters 425,
142(2006)[Ewald summation][Nonuniform FFT]
- K. Fuchizaki, Journal of the Physical Society of Japan, Vol. 79,
No. 2, 024004(2010)[Generalized Ewald method][Molecular system]
- 2D-Ewald
summation : E. Spohr, J. Chem. Phys. 107(18),
6344(1997) ： 実際に表式があるページです。
- 2D Ewald
summation : M. Kawata and M. Mikami, Chemical Physics Letters
340, 157(2001)[Rapid calc.]
- 3D Ewald
summation : M. Kawata and U. Nagashima, Chemical Physics
Letters 340, 165(2001)[Particle mesh][3D system with 2D periodicity]
- Ewald
summation(Slab geometry) : In-Chul Yeh and M. Berkowitz,
J. Chem. Phys., Vol. 111, No. 7, 3155(1999)
- Less expensive
Ewald lattice sum : D. R. Wheeler and J. Newman, Chemical
Physics Letters 366, 537(2002)
- Is the Ewald
summation still necessary? : C. J. Fennell and
J. D. Gezelter, J. Chem. Phys., Vol. 124, No. 23,
234104(2006)[Pairwise alternative][Long-range electrostatics]
- Van
der Hoff-Benson method : V. M. Rozenbaum,
Phys. Rev. B53, 6240(1996)[Coulomb interaction][2D lattce
structure]
- Unit cell for a
lattice electrostatic potential : I. V. Abarenkov,
Phys. Rev. B76, 165127(2007)
- Local Molecular
Dynamics : J. Rottler and A. C. Maggs, Phys. Rev. Lett.,
Vol. 93, No. 17, 170201(2004)[Coulombic interaction]
- New splitting
formulations : P. F. Batcho and T. Schlick, J. Chem. Phys.,
Vol. 115, No. 18, 8312(2001)[Lattice summation]
- Efficient method to
calculate the Coulomb interaction : M. Kawata, M. Mikami
and U. Nagashima, J. Chem. Phys., Vol. 116, No. 8, 3430(2002)[3D
system with 2D periodicity]
- New reciprocal space
based treatment : P. Minary, M. E. Tuckerman,
K. A. Pihakari and G. J. Martyna, J. Chem. Phys., Vol. 116, NO. 13,
5351(2002)[Long range interaction][Surface]
- New iteration
method : W. Zhu, J. Botina and H. Rabitz, J. Chem. Phys.
108(5), 1953(1998)
- Hyperfine
Interactions : H. Akai, M. Akai, S. Bluegel, B. Drittler,
H. Ebert, K. Terakura, R. Zeller and P. H. Dederichs, Progress of
Theoretical Physics Supplement No. 101, 11(1990)
Hyperfine parameters: C. G. Van de Walle and
P. E. Blochl, Phys. Rev. B47, 4244(1993)
Hyperfine parameters: R. H. Luchsinger,
Yu Zhou and P. F. Meier, Phys. Rev. B55, 6927(1997)[Gradient
correction][Semiconductor]
Hyperfine field and relaxation time: H. K. Yoshida, K. Terakura and J. Kanamori, J. Phys. Soc. Jpn. 50(6), 1942(1981)[Systematic variation][Substitutioanl impurity nuclei][Ferromagnetic Fe]
- Virtual Crstal
Approach : A. Zaoui, M. Certier, M. Ferhat, O. Pages and
H. Aourag, phys. stat. sol. (b) 205, 587(1998)
- Dual-space
formalism : J. L. Martins and M. L. Cohen, Phys. Rev.
B37, 6134(1988)
- ab initio FORCE
CONSTANT METHOD : section III, A. Eichler, K.-P. Bohnen,
W. Reichardt and J. Hafner, Phys. Rev. B57, 324(1998)
- Pulay-type formula for
surface stress : P. J. Feibelman, Phys. Rev B44,
3916(1991)
- Stress
correction for slab asymmetry : P. J. Feibelman, Phys. Rev
B72, 153408(2005)[Supercell]
- Nonadiabatic method
: S. H.-Schiffer and J. C. Tully, J. Chem. Phys.
101(6), 4657(1994), M. H.-Gordon and J. C. Tully, J. Chem.
Phys. 96(5), 3939(1992)
- J. R. Schmidt and J. C. Tully, J. Chem. Phys., Vol. 127, No. 9,
094103(2007)[Path-integral][Beyond the adiabatic approximation]
- Non-adiabatic
couplings : K. Ando, Chemical Physics Letters 360,
240(2002)[Liouville][Mixed quantum-classical dynamics]
- Non-adiabatic
coupling terms : M. Baer, Chemical Physics Letters 360,
243(2002)[Gauge transformation]
- General
Born-Oppenheimer-Huang approach : R. Baer, D. J. Kouri, M.
Baer and D. K. Hoffman, J. Chem. Phys., Vol. 119, No. 14, 6998(2003)
- Time-Reversible
Born-Oppenheimer MD : A. M. N. Niklasson, C. J. Tymczak
and M. Challacombe, Phys. Rev. Lett., Vol. 97, No. 12, 123001(2006)
- A. M. N. Kiklasson, C. J. Tymczak and M. Challacombe,
J. Chem. Phys., Vol. 126, No. 14, 144103(2007)[Time-reversible AIMD]
- Non-Born-Oppenheimer
dynamics : M. Joyeux, D. Sugny and M. Lombardi, Chemical
Physics Letters 352, 99(2002)[Local adiabatic representation]
- Non-Born-Oppenheimer : M. Cafiero andL. Adamowicz, J. Chem. Phys., Vol. 116, No. 13, 5557(2002)[Polarizability][Correlated Gaussian function]
- M. Cafiero, S. Bubin and L. Adamowicz,
Phys. Chem. Chem. Phys., 5, 1491(2003)
- Non-Born-Oppenheimer
trajectories : C. Zhu, A. W. Jasper and D. G. Truhlar,
J. Chem. Phys., Vol. 120, No. 12, 5543(2004)[Self-consistent
decay][Mixing]
- Breakdown of the Born-Oppenheimer approximation : Ville J. Härkönen, arXiv:2311.06114[Solid hydrogen][Hydrogen-rich solids]
- Real-space
implementation of nonlocal pseudopotentials : R. D.
K.-Smith, M. C. Payne and J. S. Lin, Phys. Rev. B44, 13063(1991)
- Nonlocal pseudopotential energy density functional : Q. Xu, C. Ma, W. Mi, Y. Wang, Y. Ma, arXiv:2201.00901[Orbital-free density functional theory]
- Total energy
calculation formula : section III, J. R. Chelikowsky and
S. G. Louie, Phys. Rev. B29, 3470(1984)
- Density of states from
velocity autocorrelation function : Appendix, C. Lee, D.
Vanderbilt, K. Laasonen, R. Car and M. Parrinello, Phys. Rev.
B47, 4863(1993)
- Accelerating the
convergence of force calculations : C. T. Chan, K. P.
Bohnen and K. M. Ho, Phys. Rev. B47, 4771(1993)
- Black-box :
K. N. Kudin, G. E. Scuseria and E. Cances, J. Chem. Phys., Vol. 116,
No. 19, 8255(2002)[Self-consistent field convergence][One step closer]
- Grueneisen
parameter : p14588, S. Wei, C. Li and M. Y. Chou, Phys.
Rev. B50, 14587(1994)
- J. Xie, S. de Gironcoli, S. Baroni and M. Scheffler, Phys. Rev.
B59, 965(1999)[Thermal]
- Preconditioned steepest
descent method : Appendix A and B, N. Chetty, M. Weinert,
T. S. Rahman and J. W. Davenport, Phys. Rev. B52, 6313(1995)
- Ferroelectricity
: R. D. K.-Smith and D. Vanderbilt, Phys. Rev. B49,
5828(1994)
- The fast Fourier
Poisson method : D. York and W. Yang, J. Chem. Phys.
101(4), 3298(1994)
- Poisson's equation
: A. Castro, A. Rubio and M. J. Stott,
Can. J. Phys. 81, 1151(2003)[Finite system][Plane-wave]
- Solution of the
Poisson's equation : R. Hammerling, J. Zabloudil,
L. Szunyogh and P. Weinberger, Philosophical Magazine, Vol. 86,
No. 1, 25(2006)[FP-KKR][Infinite][Semi-infinite][Near field
correction][Charge density of arbitrary shape]
- Efficient and
accurate 3D Poisson solver : L. Genovese, T. Deutsch and
S. Goedecker, J. Chem. Phys., Vol. 127, No. 5, 054704(2007)[Surface
problem]
- Fourier Transform
Coulomb method : J. Baker, L. Füsti-Molnar and
P. Pulay, J. Phys. Chem. A, 108, 3040(2004)[Parallel DFT
energy]
- Linear scaling solution
of the Coulomb problem using wavelets : S. Goedecker and
O. V. Ivanov, Solid State Communications, Vol. 105, No. 11, 665(1998)
- Linear scaling DFT
: G. E. Scuseria, J. Phys. Chem. A, 103,
4782(1999)[Gaussian orbital]
- Linear scaling
electronic-structure scheme : U. Stephan,
Phys. Rev. B62, 16412(2000)[O(N][Nonorthogonal
base][Convergence]
- Linear scaling
electronic structure calculations : F. R. Krajewski and M.
Parrinello, Phys. Rev. B73, 041105(R)(2006)[Accurate
statistical mechanics sampling][Naisy force]
- F. R. Krajewski and M. Parrinello, Phys. Rev. B74,
125107(2006)[Quasi-1D system]
- Linear scaling
electronic structure calculations : E. Tsuchida, Journal
of the Physical Society of Japan, Vol. 76, No. 3,
034708(2007)[Augmented orbital minimization][FEM][FEMTECK]
- Linear-scaling
first-principles MD : J.-L. Fattebert and F. Gygi,
Phys. Rev. B73, 115124(2006)[Plane waves accuracy]
- Linear-scaling
density matrix perturbation treatment : H. J. Xiang,
J. Yang, J. H. Hou and Q. Zhu, Phys. Rev. Lett., Vol. 97, No. 26,
266402(2006)[Electric fields in solids]
- Linear scaling
relaxation : S. Goedecker, F. Lancon and T. Deutcsh, Phys.
Rev. B64, 161102(R)(2001)[Atomic position][Nanostructure]
- Numerical atomic
orbital : J. Junquera, O. Paz, D. Sanchez-Portal and
E. Artacho, Phys. Rev. B64, 235111(2001)[Linear-scaling]
- Numerical atomic
basis orbital : T. Ozaki and H. Kino,
Phys. Rev. B69, 195113(2004)[From H to Kr][O(N)][http://www.openmx-square.org/]
- Efficient projector
expansion : T. Ozaki and H. Kino, Phys. Rev. B72,
045121(2005)[ab initio LCAO method]
- Variationally
optimized atomic orbital : T. Ozaki, Phys. Rev.
B67, 155108(2003)[Large scale]
- Gauge-including
atomic orbital (GIAO): J. Juselius, D. Sundholm and
J. Gauss, J. Chem. Phys., Vol. 121, No. 9, 3952(2004)[Current density]
- Gauge-including
projector augmented-wave method (GIPAW): L. Truflandier,
M. Paris and F. Boucher, Phys. Rev. B76, 035102(2007)[NMR
shielding tensor][Diamagnetic system]
- J. R. Yates, C. J. Pickard and F. Mauri, Phys. Rev. B76,
024401(2007)[GIPAW][NMR chemical shift][Extended system][Ultrasoft
pseudopotential]
- Nuclear
magnetic resonance J-coupling : S. A. Joyce,
J. R. Yates, C. J. Pickard and F. Mauri, J. Chem. Phys., Vol. 127, No.
20, 204107(2007)[NMR][Solid-state system]
- Highly localized
quasiatomic minimal basis orbital(QUAMBO) : W. C. Lu,
C. Z. Wang, T. L. Chan, K. Ruedenberg and K. M. Ho,
Phys. Rev. B70, 041101(2004)
- Block-localized
wavefunction(BLW) : Y. Mo, L. Song and Y. Lin, J. Phys.
Chem. A, 111, 8291(2007)
- Idempotency
purification of density matrices : A. Holas, Chemical
Physics Letters 340, 552(2001)[McWeeny transform][Linear scaling
electronic-structure] base][Convergence]
- Idempotency-conserving iteration scheme
: D. Kohalmi, A. Szabados and P. R. Surjan, Phys. Rev. Lett.,
Vol. 94, No. 13, 013002(20059[One-electron density
matrix][O(N)]
- Precondition
iterative minimization : A. A. Mostofi, P. D. Haynes,
C. Skylaris and M. C. Payne, J. Chem. Phys., Vol. 119, No. 17,
8842(2003)[Linear scaling]
- Systematic generation
of finite-range atomic basis sets : E. Anglada,
J. M. Soler, J. Junquera and E. Artacho, Phys. Rev. B66,
205101(2002)[Linear-scaling]
- Ab initio
linear scaling response theory : V. Weber,
A. M. N. Niklasson and M. Challacombe, Phys. Rev. Lett., Vol. 92,
No. 19, 193002(2004)[Electric polarizability][Perturbed projection]
- Spin-Wave :
Q. Niu and L. Kleinman, "Spin-Wave Dynamics in Real Crystals", Phys.
Rev. Lett., Vol. 80, No. 10, 2205(1998)
- Divide-and-conquer
approach （分割統治法）: T. Zhu, W. Pan and W. Yang, Phys.
Rev. B53, 12713(1996)、embedded-cluster計算法の固体構造の計算に
関しての論文
- O. Hod, J. E. Peralta and G. E. Scuseria, J. Chem. Phys.,
Vol. 125, No. 11, 114704(2006)[Electronic transport][Finite elongated
system]
- Divide and conquer
strategy for solving the Schrödinger eq. （分割統治法）:
V. Gogonea, L. M. Westerhoff and K. M. Merz, Jr., J. Chem. Phys., Vol.
113, No. 14, 5604(2000)[Large molecular system][Composite
DF-semiempirical Hamiltonian]
- Divide and conquer
interaction energy decomposition （分割統治法）: A. van
der Vaart K. M. Merz, Jr., J. Phys. Chem. A, 103, 3321(1999)
- "Fuzzy" atom
: P. Salvador and I. Mayer, J. Chem. Phys., Vol. 120, No. 11,
5046(2004)[Energy partitioning]
- Fuzzy TBMC
('fuzzy' tight-binding Monte Carlo method): M. Krajci and J. Hafner,
Journal of Non-Crystalline Solids, 205-207, 846(1996)
- Transferable
nonorthogonal tight-binding scheme : M. Menon, J. Phys.:
Condens. matter 10, 10991(1998)
- Efficient
ab initio tight-binding-like method : Y. Tu,
S. P. Jacobsson and A. Laaksonen, Phys. Rev. B74, 205104(2006)
- Tight-binding basis
functions : V. M. Tapilin, J. Phys.: Condens. Matter
12, 6773(2000)[Polynomial tail]
- Environment-dependent
tight-binding potential : C. Z. Wang, B. C. Pan and
K. M. Ho, J. Phys.: Condens. Matter 11, 2043(1999)
- Tight-binding
model : Y. Xie and J. A. Blackman, Phys. Rev. B63,
125105(2001)[From cluster to solid][Transition metal]
- Tight-binding
potential : B. C. Pan, Phys. Rev. B64, 155408(2001)
- Why tight-binding
theory? : W. A. Harrison, Solid State Communications 124,
443(2002)
- Block-diaginalization
and f-electron effect : M. D. Jones and
R. C. Albers, Phys. Rev. B66, 134105(2002)[Tight-binding]
- Tight-binding
approach : G. M. Wang, D. A. Papaconstantopoulos and
E. Blaisten-Barojas, Journal of Physics and Chemistry of Solids 64,
185(2003)[Pressure induced transition]
- Harrison's
tight-binding theory : L. Shi and
D. A. Papaconstantopoulos, Phys. Rev. B70, 205101(2004)
- Tight-binding-bond Stoner model :
G. Liu, D. Nguyen-Manh, B. Liu and D. G. Pettifor,
Phys. Rev. B71, 174115(2005)[Magnetic][Point defect]
- Intrasite
Matrix Elements : W. Hayami, Phys. Rev. B70,
233102(2004)[Hamiltonian][TBMD]
- OLCAO
(Orthogonalized linear combination of atomic orbitals method) : F.
Zandiehnadem and W. Y. Ching, Phys. Rev. B41, 12162(1990)
- Scaling hypothesis for
corrections to (stress) : G.-M. Rignanese, Ph. Ghosez,
J.-C. Charlier, J.-P. Michenaud and X. Gonze, Phys. Rev. B52,
8160(1995)
- Finite-difference
time-domain method : D. F. Sievenpiper, E. Yablonovitch,
J. N. Winn, S. Fan, P. R. Villeneuve and J. D. Joannopoulos, Phys.
Rev. Lett., Vol. 80, No. 13, 2829(1998)
- Time-dependent
Lagrangian approach : T. B. Pedersen and H. Koch, J. Chem.
Phys., Vol. 108, No. 13, 5194(1998)
- Pendry's Formula
: p447, M. Potthoff, J. Lachnitt, W. Nolting and J. Braun,
phys. stat. sol. (b) 203, 441(1997)
- Generalized supercell
approach : R. Heid, K.-P. Bohnen and K. M. Ho, Phys. Rev.
B57, 7407(1998)
- Exact
Coulomb cutoff technique : C. A. Rozzi, et. al,,
Phys. Rev. B73, 205119(2006)[Supercell]
- Vector KKR
: Y. Kurokawa, Y. Jimba and H. Miyazaki,
Phys. Rev. B70, 155107(2004)[Internal electric-field
internsity][Monolayer][Periodically arrayed dielectric]
- KKR-DMFT
: J. Minar, et. al., Phys. Rev. B72,
045125(2005)[Multiple-scattering formalism][Correlated system]
- Multiple scattering
theory : D. Sebilleau, Phys. Rev. B61,
14167(2000)[General formalism][layer-KKR][Basis-independent]
- Full-potential
multiple scattering : K. Hatada, K. Hayakawa, M. Benfatto
and C. R. Natoli, Phys. Rev. B76, 060102(R)(2007)[X-ray
spectroscopy]
- Locally self-consistent
multiple scattering CPA (LSMS-CPA[in
Japanese]): J. S. Faulkner, N. Y. Moghadam, Y. Wang and G. M.
Stocks, Phys. Rev. B57, 7653(1998)
- LMTO-CPA
(LMTO-CPA[in Japanese]): N. V. Skorodumova, S. I.
Simak, I. A. Abrikosov, B. Johansson and Y. K. Vekilov, Phys. Rev.
B57, 14673(1998)
- screened-CPA
(scr-CPA[in Japanese]): F. J. Pinski, J. B. Staunton
and D. D. Johnson, Phys. Rev. B57, 15177(1998)
- Blackman-Esterling-Berk CPA (BEB CPA[in
Japanese]): K. Koepernik, B. Velicky, R. Hayn and H. Eschrig,
Phys. Rev. B58, 6944(1998)
- D. B. Balagurov, G. C. La Rocca and V. M. Agranovich, Phys. Rev.
B68, 045418(2003)
- Itinerant CPA
: S. Ghosh, P. L. Leath and M. H. Cohen,
Phys. Rev. B66, 214206(2002)[Phonons in random alloys]
- Dynamical CPA
(CPA[in Japanese]): Y. Kakehashi,
Phys. Rev. B65, 184420(2002)[Magnetism][Correlated electron]
- Y. Kakehashi, Phys. Rev. B66, 104428(2002)[Many-body
CPA][Dyanmical CPA][DMFT]
- M. Takahashi, Phys. Rev. B70, 035207(2004)[Optical band
edge][Dilute magnetic semiconductor]
- A local-field
CPA (CPA[in Japanese]): E. Bruno, L. Zingales and
A. Milici, Phys. Rev. B66, 245107(2002)[Local charge
excess][Metallic alloy]
- Nonlocal CPA
(CPA[in Japanese]): I. V. Solovyev,
Phys. Rev. B67, 014412(2003)[Paramagnetic][Degenerate
double-exchange model]
- The KKR
nonlocal CPA from the dynamical cluster approximation (CPA[in
Japanese]): D. A. Biava, et. al., Phys. Rev. B72,
113105(2005)[Systematic][Multisite][SRO][Corrections][Disordered
alloy]
- Systematically exact integrated
density-of-states Lloyd's formula (KKR-NLCPA[in
Japanese]): S. Ghosh, D. A. Biava, W. A. Shelton and
D. D. Johnson, Phys. Rev. B73, 085106(2006)[Disordered
alloy][SRO]
- Optical
properties of random alloys : K. K. Saha and A. Mookerjee,
Phys. Rev. B70, 134205(2004)
- Random
negative-U Hubbard model : G. Litak and
B. L. Györffy, Phys. Rev. B62, 6629(2000)[CPA(in
Japanese)]
- Beyond the single-site
approximation : M. Borici-kuqo, R. Monnier and V. Drchal,
Phys. Rev. B58, 8355(1998)
- Systematic and casual
corrections : M. Jarrell and H. R. Krishnamurthy,
Phys. Rev. B63, 125102(2001)[CPA]
- Potential-Well
Analogy : Y. Skrypnyk, Phys. Rev. B70,
212201(2004)[Interdependency][Localization parameter][CPA]
- Projection
operator : Y. Kakehashi and P. Fulde,
Phys. Rev. B69, 045101(2004)[CPA]
- Y. Kakehashi and P. Fulde, Phys. Rev. B70,
195102(2004)[Nonlocal excitation spectra][Self-consistent]
- Gaussian-Broadening
method[in Japanese]): Appendix A(p4859), C.
Woodward, B. I. Min, R. Benedek and J. Garner, Phys. Rev. B39,
4853(1989)
- 関連文献：O. Grotheer and M. Fahnle, Phys. Rev. B58,
13459(1998)
- Ryckaert method
: J.-P. Ryckaert, G. Ciccotti and H. J. C. Berendsen, JOURNAL
OF COMPUTATIONAL PHYSICS 23, 327(1977)
- Topological
Insulators : L. Fu and C. L. Kane, Phys. Rev. B76,
045302(2007)[Inversion symmetry]
- Tetrahedron
method: Appendix A(p8922), K. M.
Schep, P. J. Kelly and G. E. W. Bauer, Phys. Rev. B57
- Triangle method
which integrates the surface Brillouin zone as a same way of
tetrahedron method: p4722, O.
Pulci, B. Adolph, U. Grossner and F. Bechstedt, Phys. Rev. B58,
4721(1998), Please see the reference number of 14(original).
- Brillouin zone
integration [tetrahedron
method]: J. A. O. Bruno, N. L. Allan and T. H. K. Barron,
J. Phys.: Condens. Matter 12, 549(2000)[Simple refinement]
- Brillouin zone
integration [tetrahedron
method]: M. Kawamura, Y. Gohda and S. Tsuneyuki,
Phys. Rev. B89, 094515(2014)[Improved tetrahedron
method][Applicable to response functions][DFPT][Quantum-ESPRESSO]
- Topological
k-space refinement : O. Shchyglo, et. al.,
Phys. Rev. B72, 140201(R)(2005)[Configurational energy][Alloy]
- Linear Tetrahedron
Method : M. Matsumoto, M. Tokii and S. Wakoh, Journal of
the Physical Society of Japan, Vol. 73, No. 7,
1870(2004)[Improvement][Compton profile]
- Finite temperature
linear tetrahedron method : O. V. Yazyev, E. N. Brothers,
K. N. Kudin and G. E. Scuseria, J. Chem. Phys., Vol. 121, No. 6,
2466(2004)[Periodic system][GAUSSIAN]
- Electron-temperature
LDA calculation : A. Satta, F. Willaime and S. de
Gironcoli, Phys. Rev. B57, 11184(1998)
- Extended linear
augmented-plane-wave method (ELAPW) : O. V. Krasovska, B.
Winkler, E. E. Krasovskii, V. N. Antonov and B. Yu. Yavorsky, J.
Phys.: Condens. Matter 10, 4093(1998)
E. E. Krasovskii, Phys. Rev. B56, 12866(1997)
- Modification of the
augmented plane wave method (MAPW) : H. Bross,
Phys. Rev. B72, 115109(2005)[Momentum density][Compton profile]
- Boundary
condition : C. Brouder, Phys. Rev. B72,
085118(2005)[APW]
- Linear augmented
cylindrical wave (LACW) : P. N. D'yachkov and D. V. Makaev,
Phys. Rev. B71, 081101(R)(2005)[Embedded carbon nanotube]
- P. N. D'yachkov abd D. V. Makaev, Phys. Rev. B74,
155442(2006)[Double-wall carbon nanotube]
- Film-LAPW
(FLAPW) : I. N. Yakovkin, Surface Science 406, 57(1998),
Film-muffin-tin potentialを使ったＬＡＰＷ計算、full-potentialによる
ＦＬＡＰＷの意味ではない。尚、詳細は、
上記論文の孫引き[6-8]の論文を参照のこと。
- Adiabatic spin
dynamics : S. V. Halilov, H. Eschrig, A. Y. Perlov and P.
M. Oppeneer, Phys. Rev. B58, 293(1998)
- Helical spin-density
theory : Section III(p304), T. Wolenski, M. Grodzicki and
Appel, Phys. Rev. B58, 303(1998)
- Spin Fluctuation
: S. Y. Savrasov, Phys. Rev. Lett., Vol. 81, No. 12, 2570(1998)
- Augmented-space
recursion : B. Sanyal, P. Biswas, A. Mookerjee, H. G.
Salunke, G. P. Das and A. K. Bhattacharyya, J. Phys.: Condens. Matter
10, 5767(1998)
- B. Sanyal and A. Mookerjee, phys. stat. sol. (b) 216,
1009(1999)
- A. Chakrabarti and A. Mookerjee, J. Phys.: Condens. Matter
13, 10149(2001)[Partially disordered]
- Variational
plane-wave : J. M. Perez-Jorda, Phys. Rev. B58,
1230(1998), （参考文献）F. Gygi, Europhys.
Lett. 19, 617(1992), Phys. Rev. B48, 11692(1993)
- Cylindrically averaged
pseudopotential scheme (CAPS): S. Kummel, M. Brack and
P.-G. Reinhard, Phys. Rev. B58, R1774(1998),
（参考文献）B. Montag and P.-G. Reinhard, Z. Phys. D33,
265(1995)
- Net charge
: A. Widom, M. S. Tomassone, Y. N. Srivastava and M. Hannout,
Phys. Rev. B62, 16085(2000)[Adsorbed][Metallic surface]
- Mulliken charges,
Lowdin charges and Crystophersen charges : p408, A. B.
Gordienko and A. S. Poplavnoi, phys. stat. sol. (b) 208,
407(1998)
Mulliken overlap population:R. S. Mulliken,
J. Chem. Phys. 23, 1833(1955) [I]
J. Chem. Phys. 23, 1841(1955) [II]
J. Chem. Phys. 23, 2338(1955) [III]
J. Chem. Phys. 23, 2343(1955) [IV]
- Generating charge
densities : Lin-Wang Wang, Phys. Rev. B65,
153410(2002)[Fullerene]
- Self-interaction
error : Y. Zhang and W. Yang, J. Chem. Phys., Vol. 109, No.
7, 2604(1998)
- Mixed Wannier-Bloch
functionals : F. Giustino and A. Pasquarello,
Phys. Rev. Lett., Vol. 96, No. 21, 216403(2006)[Phonon][Periodic
system]
- Wannier-functional-based ab initio
Hartree-Fock approach: A. Shukla, M. Dolg and H. Stoll, Phys. Rev.
B58, 4325(1998)
- Ab initio
Hartree-Fock approach : A. Shukla, Phys. Rev. B60,
4539(1999)[Benchmark]
- Ab initio
Hartree-Fock approach : A. Shukla, Phys. Rev. B61,
13277(2000)[Born effective charge][Wannier]
- Ab initio
Wannier-function-based many-body approach : P. Sony and A.
Shukla, Phys. Rev. B70, 241103(R)(2004)[Born
charge][Crystalline insulator]
- Gauss, Wannier and
ultralocalized functions : P. Zeiner, R. Dirl and B. L.
Davies, Phys. Rev. B58, 7681(1998)
- Construction of
Wannier functions: I. V. Solovyev, Z. V. Pchelkina,
V. I. Anisimov, Phys. Rev. B75, 045110(2007)[Localized
atomic-like orbital]
- Wannier functions
: S. D. Clow and B. R. Johnson, Phys. Rev. B68,
235107(2003)[Wavelet-basis]
- Wannier function
: E. Krüger, Phys. Rev. B59, 13795(1999)
- A. Mizel and M. L. Cohen, Solid State Communications, 113,
189(2000)[Pressure]
- L. He and D. Vanderbilt, Phys. Rev. Lett., Vol. 86, No. 23,
5341(2001)[Exponential decay]
- Ab Initio
Wannier Function Analysis : W. Ku, H. Rosner, W. E. Pickett
and R. T. Scalettar, Phys. Rev. Lett., Vol. 89, No. 16,
167204(2002)[Insulating ferromagnetism]
- Maximally localized
Wannier function : G. Berghold, C. J. Mundy, A. H. Romero,
J. Hutter and M. Parrinello, Phys. Rev. B61, 10040(2000)
- Exponential
Localization of Wannier Function : C. Brouder, et al.,
Phys. Rev. Lett., Vol. 98, No. 4, 046402(2007)[Insulator]
- Well localized
Wannier function : C. M. Zicovich-Wilson, R. Dovesi and
V. R. Saunders, J. Chem. Phys., Vol. 115, No. 21, 9708(2001)[Composite
energy band][LCAO]
- Localization
of Wannier function : U. Birkenheuer and D. Izotov,
Phys. Rev. B71, 125116(2005)[Entangled energy band]
- Maximally localized
Wannier functions : I. Souza, N. Marzari and D. Vanderbilt,
Phys. Rev. B65, 035109(2002)[Maximally localized Wannier
function][Entangled energy band]
- Y. Lee, M. B. Nardelli and N. Marzari, Phys. Rev. Lett.,
Vol. 95, No. 7, 076804(2005)[Band structure][Quantum
conductance][Nanostructure][Functinonalized][Nanotube]
- H. J. Xiang, et. al., J. Chem. Phys., Vol. 124, No. 23,
234108(2006)
- Maximally
localized Generalized Wannier functions : N. Marzari and D.
Vanderbilt, Phys. Rev. B56, 12847(1997)[Composit energy band]
- Partly occupied
Wannier functions : K. S. Thygesen, L. B. Hansen and
K. W. Jacobsen, Phys. Rev. Lett., Vol. 94, No. 2, 026405(2005)
- K. S. Thygesen, L. B. Hansen and K. W. Jacobsen,
Phys. Rev. B72, 125119(2005)[Construction][Application]
- Transition state
method : V. I. Anishimov and A. V. Kozhevnikov,
Phys. Rev. B72, 075125(2005)[Wannier function]
- Wave-function
localization : M. Iannuzzi and M. Parrinello,
Phys. Rev. B66, 155209(2002)[Reciprocal space]
- Entanglement : Z. Huang and
S. Kais, Chemical Physics Letters 413, 1(2005)[Electron-electron
correlation][Quantum chemistry]
- Crystal
Hartree-Fock calculation: Yen-Sheng Su, T. A. Kaplan, S. D. Mahanti
and J. F. Harrison, Phys. Rev. B59, 10521(1999)
- Unscreened
Hartree-Fock : I. Schnell, G. Czycholl and R. C. Albers,
Phys. Rev. B68, 245102(2003)[From ab initio Hamiltonian]
- Spline-augmented plane
wave : G. M. Fehrenbach and G. Schmidt, Phys. Rev.
B55, 6666(1998)
G. M. Fehrenbach and H. Bross, Eur. Phys. J. B9,
37(1999)[Douglas Kroll transformation]
- van der Waals
: E. Hult and A. Kiejna, Surface Science 383, 88(1997)
- Y. Andersson, D. C. Langreth and B. I. Lundqvist, Phys. Rev.
Lett., Vol. 76, No. 1, 102(1996)
- M. B. Nardelli, Solid State Communications, Vol. 97, No. 3,
215(1996)
- J. F. Dobson and B. P. Dinte, Phys. Rev. Lett., Vol. 76, No. 11,
1780(1996)
- J. M. Perez-Jorda, E. San-Fabian and A. J. Perez-Jimenez, J.
Chem. Phys., Vol. 110, No. 4, 1916(1999)
- E. Hult, H. Rydberg, B. I. Lundqvist and D. C. Langreth,
Phys. Rev. B59, 4708(1999)[van der Waals force]
- J. F. Dobson and J. Wang, Phys. Rev. B62,
10038(2000)[Energy-optimized local Exc kernel][Electron gas][van der
Waals force]
- J. F. Dobson and J. Wang, Phys. Rev. Lett., Vol. 82, No. 10,
2123(1999)
- R. Lovett and M. Baus, J. Chem. Phys., Vol. 111, No. 12,
5544(1999)
- A. Milet, T. Korona, R. Moszynski and E. Kochanski,
J. Chem. Phys., Vol. 111, No. 17, 7727(1999)[What can we get from DF
calc.?]
- A. Sanov, J. Faeder, R. Parson and W. C. Lineberger, Chemical
Physics Letters 313, 812(1999)[Spin-orbit coupling]
- C. N. Patra and A. Yethiraj, J. Chem. Phys., Vol. 112, No. 3,
1579(2000)[Generalized van der Waals][Nonuniform polymer]
- L. A. Girifalco and M. Hodak, Phys. Rev. B65,
125404(2002)[Van der Waals binding energy]
- M. Kamiya, T. Tsuneda and K. Hirao, J. Chem. Phys., Vol. 117,
No. 13, 6010(2002)
- H. Rydberg, et. al., Phys. Rev. Lett., Vol. 91, No. 12,
126402(2003)[VdW DF][Layered structure]
- M. Dion, et. al., Phys. Rev. Lett., Vol. 92, No. 24,
246401(2004)[VdW DF][General geometry]
- J. Tao and J. P. Perdew, J. Chem. Phys., Vol. 122, No. 11,
114102(2005)[Test][Nonempirical DF][Short-range part][Rare-gas dimer]
- F. Ortmann, F. Bechstedt and W. G. Schmidt,
Phys. Rev. B73, 205101(2006)[Semiempirical vdW correction]
- E. R. Johnson and A. D. Becke, Chemical Physics Letters 432,
600(2006)[Exchange hole dipole moment][Bio-organic benchmark system]
- Y. J. Dappe, M. A. Basanta, F. Flores and J. Ortega,
Phys. Rev. B74, 205434(2006)[Weak chemical
interaction][[Graphene layer][Intermolecular perturbation theory]
- J. Kleis, B. I. Lundqvist, D. C. Langreth and E. Schröder,
Phys. Rev. B76, 100201(R)(2007)[Towards a working
DFT][Polymer][vdW-DF]
- V. Yannopapas and N. V. Vitanov, Phys. Rev. Lett., Vol. 99,
No. 12, 120406(2007)[vdW forces between macroscopic bodies]
- T. Thonhauser, et al., PHys. Rev. B76,
125112(2007)[Self-consistent potential][Nature of vdW bond]
- E. Ziambaras, et al., Phys. Rev. B76,
155425(2007)[Intercalation][vdW density-functional]
- A. Tkatchenko and M. Scheffler, Phys. Rev. Lett., Vol. 102,
No. 7, 073005(2009)[Accurate molecular vdW][Free-atom reference data]
- Y. Ono, K. Kusakabe and T. Nakayama, Journal of the Physical
Society of Japan, Vol. 79, No. 7, 074701(2010)[TAPP][Van der Waals
interaction][Isolated][Plasmon-Pole approximation]
- S. Grimme, J. Antony, S. Ehrlich and H. Kreig, J. Chem. Phys. 132, 154104(2010)[Parametrization][Dispersion correction][DFT-D][H-Pu]
- S. Grimme, S. Ehrlich and L. Goerigk, J. Comput. Chem. 32, 1456(2011)[Damping function][Dispersion corrected DFT][DFT-D3]
- A. Tkatchenko, R. A. DiStasio, Jr., R. Car and M. Scheffler,
Phys. Rev. Lett., Vol. 108, No. 23, 236402(2012)[Accurate and
efficient method][Many-body vdW]
- M. Obata, M. Nakamura, I. Hamada and T. Oda, Journal of the
Physical Society of Japan, Vol. 82, No. 9, 093701(2013)[Implementation
of vdW][Spin-polarized][Interaction potential]
- M. Obata, M. Nakamura, I. Hamada and T. Oda, Journal of the
Physical Society of Japan, Vol. 84, No. 2, 024715(2015)[Improving the
description][Nonmagnetic and magnetic molecular crystals][vdW DFT]
- K. Berland, D. Chakraborty, T. Thonhauser, Phys. Rev. B 99, 195418 (2019)[arXiv:1905.07757][van der Waals density functional][Corrected C6 coefficient]
- Weak
bonding : T. Todorova and B. Delley, J. Phys. Chem. C, 114,
20523(2010)[Molecular crystal][Test system]
- Dispersion
force : J. F. Dobson, Surface Science 601,
5667(2007)[Unusual feature][Layered and striated nanostructures]
- Variational reaction
path algorithm :P. L. Fast and D. G. Truhlar, J. Chem.
Phys., Vol. 109, No. 10, 3721(1998)
- Feynman-Haken path
algorithm : Q. Chen, Y. Ren, Z. Jiao and K. Wang, Phys.
Rev. B58, 16340(1998)
- Chemical reaction
: P. W. Ayers, R. C. Morrison and R. K. Roy, J. Chem. Phys.,
Vol. 116, No. 20, 8731(2002)[Variational priciples][Condensed
reactivity indices]
- Chemical Reactivity
Theory(CRT) : M. H. Cohen and A. Wasserman,
J. Phys. Chem. A, 111, 2229(2007)[Foundation of CRT]
- Multicanonical
algorithm : B. A. Berg, Int. J. Mod. Phys. C3,
1083(1992),
U. H. E. Hansmann and Y. Okamoto, J. Phys. Soc. Jpn. 63,
3945(1994)
Y. Okamoto and U. H. E. Hansmann, J. Phys. Chem. 99,
11276(1995)
- Sudden
approximation : D. A. Lidar(Humburger), Surface Science 411,
231(1998)
- Formation energy,
chemical potential : C. G. Van de Walle, D. B. Laks, G. F.
Neumark and S. T. Pantelides, Phys. Rev. B47, 9425(1993)
- Genetic algorithm
: F. Starrost, S. Bornholdt, C. Solterbeck and W. Schattke,
Phys. Rev. B53, 12549(1996)[extended Huckel]
J. R. Morris, D. M. Deaven and K. M. Ho, Phys. Rev. B53,
R1740(1996)
K. Esfarjani, 志田和人、大野かおる、川添良幸、”遺伝的アルゴリズム”、
まてりあ、第３７巻、第１０号、８９３頁（１９９８）
M. Iwamatsu, J. Chem. Phys., Vol. 112, No. 24, 10976(2000)[Global
geometry optimization][Space-fixed GA]
H. Nakanishi and M. Sugawara, Chemical Physics Letters 327,
429(2000)[Micro-GA][Numerical solution of the Schrödinger eq.]
Y. Ge and J. D. Head, J. Phys. Chem. B, 106,
6997(2002)[Global optimization][Cluster]
C. Zhang, X. Xu, H. Wu and Q. Zhang, Chemical Physics Letters 364,
213(2002)[MD][Geometry optimization]
V. Blum, G. L. W. Hart, M. J. Walorski and A. Zunger,
Phys. Rev. B72, 165113(2005)[Map first-principles
results][Model Hamiltonian][Generalized Ising model]
- Periodic
genetic algorithm: N. L. Abraham and M. I. J. Probert,
Phys. Rev. B73, 224104(2006)[Real-space
representation][Polymorph prediction]
- Adaptive genetic
algorithm: X. Zhao, M. C. Nguyen, W. Y. Zhang, C. Z. Wang,
M. J. Kramer, D. J. Sellmyer, X. Z. Li, F. Zhang, L. Q. Ke,
V. P. Antropov and K. M. Ho, Phys. Rev. Lett., Vol. 112, No. 4,
045502(2014)[Structural complexity][Intermetallic compound]
- Genetic
Programming : D. E. Makarov and H. Metiu, J. Phys. Chem.
A, 104, 8540(2000)[To solve the Schrödinger eq.]
- First-principles
interatomic potential : M. Widom and J. A. Moriarty,
Phys. Rev. B58, 8967(1998)
- Interatomic
potential : L. G. Ferreira, V. Ozolin&scheck; and
A. Zunger, Phys. Rev. B60, 1687(1999)[Unrelaxed LDA]
- Electron Density Model
Functional method : EDMF, V. Kuznetsov, K. Tsai and T.
Turkebaev, J. Phys.: Condens. Matter 10, 8957(1998)
- Core polarization
: E. L. Shirley, X. Zhu and S. G. Louie, Phys. Rev. B56,
6648(1997)
- Core
spin-poralization correction : O. V. Yazyev, I. Tavernelli,
L. Helm and U. Röthlisberger, Phys. Rev. B71,
115110(2005)[PS-based]
- Core-cancellation
functions : N. A. W. Holzwarth and Y. Zeng, Phys. Rev.
B49, 2351(1994)
- Kohn
Penalty-Functional : P. D. Haynes and M. C. Payne, Solid
State Communications, Vol. 108, No. 10, 737(1998), and see references.
P. D. Haynes and M. C. Payne, Phys. Rev. B59,
12173(1999)[Corrected PF][Linear-scaling]
- Introducing
ONETEP : C. Skylaris, P. D. Haynes, A. A. Mostofi and M. C.
Payne, J. Chem. Phys., Vol. 122, No. 8, 084119(2005)[Linear-scaling
DF][Parallel computer]
- Linear scaling
computation of the Fock matrix : C. Kwan and
M. Challacombe, J. Chem. Phys., Vol. 118, No. 20, 9128(2003)[Data
parallel computation][Exchange-correlation matrix]
- Fock matrix
dynamics : P. Pulay and G. Fogarasi, Chemical Physics
Letters 386, 272(2004)
- Slater-Friedel
Screening Correction : G. Abramovici, Solid State
Communications, Vol. 109, No. 4, 253(1999)
- Friedel sum rule and
oscillation : A. Salin, A. Arnau, P. M. Echenique and E.
Zaremba, Phys. Rev. B59, 2537(1999)
- Ab initio
thermoelasticity : C. W. Greeff and J. A. Moriarty, Phys.
Rev. B59, 3427(1999)
- Thermoelastic
: L. Huang, et. al., Phys. Rev. B73, 104203(2006)[Random
alloy]
- High-pressure elasticity :
J. Koppensteiner, A. Tröster and W. Schranz,
Phys. Rev. B74, 014111(2006)[Efficient parametrization]
- Anisotropy of hardness
: A. Simunek, Phys. Rev. B80, 060103(R)(2009)
- Long range
interaction : G. J. Martyna and M. E. Tuckerman, J. Chem.
Phys., Vol. 110, No. 6, 2810(1999)
- P. Minary, J. A. Morrone, D. A. Yarne, M. E. Tuckerman and G. J.
Martyna, J. Chem. Phys., Vol. 121, No. 23,
11949(2004)[Wire][Reciprocal space]
- The Surface Core Level
Shift (SCLS): E. Pehlke and M. Scheffler, Phys. Rev. Lett.,
Vol. 71, No. 14, 2338(1993)
- Valence bond-DFT
(VB-DFT): W. Wu and S. Shaik, Chemical Physics Letters 301,
37(1999)
- Lattice DFT
: D. Matuszak, G. L. Aranovich and M. D. Donohue,
J. Chem. Phys., Vol. 121, No. 1, 426(2004)[Molecular
diffusion][Ono-Kondo DFT]
- Random-walk
CMS-DFT : A. L. Frischhknecht and J. G. Curro,
J. Chem. Phys., Vol. 121, No. 6, 2788(2004)[Bead-spring][Homopolymer
melt]
- Dynamical DFT
(DDFT): A. J. Archer and R. Evans, J. Chem. Phys., Vol. 121,
No. 9, 4246(2004)[Spinodal decomposition]
- Joint DFT
(JDFT): S. A. Petrosyan, A. A. Rigos and T. A. Arias,
J. Phys. Chem. B, 109, 15436(2005)[Surface chemistry in
solution]
- Density
Functional Theory of Solvation : R. Ramirez and D. Borgis,
J. Phys. Chem. B, 109, 6754(2005)[Implicit solvent model]
- Zero point energy
: A. G. Baboul, L. A. Curtiss and P. C. Redfern,
J. Chem. Phys.,Vol. 110, No. 16, 7650(1999)
- Minimal subspace
residual method: Y. Huang and D. K. Hoffman,
J. Chem. Phys., Vol. 110, No. 17, 8303(1999)
- Sliding
friction: B. N. J. Persson, E. Tosatti, D. Fuhrmann,
G. Witte and Ch. Wöll, Phys. Rev. B59, 11777(1999)
- Electronic
friction: M. Plihal and D. C. Langreth,
Phys. Rev. B60, 5969(1999)[Strong intra-atomic correlation]
- Giant
magnetoresistance(GMR): S. Sanvito, C. J. Lambert,
J. H. Jefferson and A. M. Bratkovsky, Phys. Rev. B59,
11936(1999)[Green function]
- Noncollinear
magnetic: L. Kleinman, Phys. Rev. B59,
3314(1999)
- D. Gontier, Phys. Rev. Let., Vol. 111, No. 15,
153001(2013)[N-representability][Noncollinear spin-polarized
DFT]
- Transverse
Spin Currents: J. Zhang, P. M. Levy, S. Zhang and
V. Antropov, Phys. Rev. Lett., Vol. 93, No. 25,
256602(2004)[Identification][Noncollinear][Magnetic]
- Longer time
steps: J. A. Izaguirre, S. Reich and R. D. Skeel,
J. Chem. Phys., Vol. 110, No. 20, 9853(1999)[MD]
- Three-dimensional
reference interaction site model: A. Kovalenko and
F. Hirata, J. Chem. Phys., Vol. 110, No. 20, 10095(1999)
- Constrained-path Monte
Carlo method: J. Carlson, J. E. Gubernatis, G. Ortiz and S.
Zhang, Phys. Rev. B59, 12788(1999)[Many-fermion system]
- Nanotube
Junction: A. A. Farajian, K. Esfarjani and Y. Kawazoe,
Phys. Rev. Lett., Vol. 82, No. 25, 5084(1999)[SGFM]
- Spin free Dirac
equation: L. Visscher and E. van Lenthe, Chemical Physics
Letters 306, 357(1999)[Spin-orbit]
- (1)Spinfree Dirac
method, (2)Levy-Leblond method, (3)ZORA method:
L. Visscher, J. Chem. Phys., Vol. 113, No. 10,
3996(2000)[Relativistic][Quaternion modified Dirac equation]
- Nonperturbative Matrix Mechanics Approach: Y. Izaki and Y. Fuseya, Phys. Rev. Lett., Vol. 123, No. 15, 156403(2019)[Spin-split Landau Level][g factor][Spin-orbit coupled solid]
- Douglas-Kroll-Hess
transformation: J. C. Boettger, Phys. Rev. B62,
7809(2000)[Two-electron spin-orbit coupling]
- R. Fukuda, M. Hada and H. Nakatsuji, J. Chem. Phys., Vol. 118,
No. 3, 1015(2003)[Quasirelativistic][Magnetic shielding constant]
- Douglas-Kroll-Hess electric field
gradients: R. Mastalerz, G. Barone, R. Lindh and M. Reiher,
J. Chem. Phys., Vol. 127, No. 7, 074105(2007)[Analytic high-order]
- Bulk modulus
(Stress): M. Hebbache, Solid State Communications 110,
559(1999)
- Stress
tensor: K. N. Kudin and G. E. Scuseria,
Phys. Rev. B61, 5141(2000)[Periodic fast multipole method]
- Stress and
elasticity tensors: K. V. Workum, et al., J. Chem. Phys.,
Vol. 125, No. 14, 144506(2006)[Angle-dependent potential]
- Tensor product
expansion: G. Csanyi and T. A. Arias,
Phys. Rev. B61, 7348(2000)[Quntum many-body system]
- Quantum stress
field: C. L. Rogers and A. M. Rappe, Phys. Rev. B65,
224117(2002)[Geometric formulation]
- Bulk moduli and
comparison with experiment: R. Gaudoin and
W. M. C. Foulkes, Phys. Rev. B66, 052104(2002)
- Bulk moduli
determination: E. Ziambaras and E. Schröder,
Phys. Rev. B68, 064112(2003)
- Correcting
overbinding: A. van de Walle and G. Ceder,
Phys. Rev. B59, 14992(1999)[in LDA]
- Zero temperature
phase: G. Oritz, M. Harris and P. Ballone,
Phys. Rev. Lett., Vol. 82, No. 26, 5317(1999)[Electron Gas]
- Gutzwiller wave
function: E. Koch, O. Gunnarsson and R. M. Martin,
Phys. Rev. B59, 15632(1999)[QMC]
- F. Gebhard, Philosophical Magazine, Vol. 86, No. 13-14,
1847(2006)[Correlated electrons][Application]
- Linear combination of
bulk bands method: Lin-Wang Wang and A. Zunger, "Linear
combination of bulk bands method for large-scale electronic structure
calculations on strained nanostructures", Phys. Rev. B59,
15806(1999)[kp][Smooth Cutoff Function:See Appendix]
- Large-scale ab
initio electronic structure calculations: T. Ozaki,
Phys. Rev. B74, 245101(2006)[O(N)][Krylov-subspace method]
- Continued fraction
representation: T. Ozaki, Phys. Rev. B75,
035123(2007)[O(N)][Fermi-Dirac function]
- SLLOD
algorithm: F. Zhang, D. J. Searles, D. J. Evans, J. S. den
T. Hansen and D. J. Isbister, J. Chem. Phys., Vol. 111, No. 1,
18(1999)
- COHP(Crystal
Orbital Hamilton Population) : N. Börnsen, B. Meyer, O. Grotheer
and M. Fähnle, J. Phys.: Condens. Matter 11, L287(1999)
- Relativistic electron
propagator : F. Sökeland, C. Westphal, S. Dreiner and
H. Zacharias, Eur. Phys. J. B9, 577(1999)[Separability]
- Graphical Unitary Group
Approach : S. Yabushita, Z. Zhang and R. M. Pitzer,
J. Phys. Chem. A, 103, 5791(1999)
- Concurrent coupling of
length scales : J. Q. Broughton, F. F. Abraham,
N. Bernstein and E. Kaxiras, Phys. Rev. B60, 2391(1999)[Finite
element][MD][semiempirical TB]
- Spherical
potential : X.-G. Zhang and D. M. C. Nicholson,
Phys. Rev. B60, 4551(1999)[Generalized LDA]
- Phonon-modulated : G. D. Mahan and
L. M. Woods, Phys. Rev. B60, 5276(1999)
- Lippmann-Schwinger
equation : E. O. Emberly and G. Kirczenow, J. Phys.:
Condens. Matter 11, 6911(1999)[Molecular wire]
- MDIIS :
A. Kovalenko and F. Hirata, J. Chem. Phys. 20, 928(1999)
- DIIS convergence
acceleration : S. Sugiki, N. Kurita, Y. Sengoku and
H. Sekino, Chemical Physics Letters 382, 611(2003)[Fragment MO method]
- Direct
optimization : H. Larsen, J. Olsen, P. Jorgensen and
T. Helgaker, J. Chem. Phys., Vol. 115, No. 21,
9685(2001)[Atomic-orbital density matrix][CG][Multilevel
preconditioner]
- Without the
Born-Oppenheimer approximation : Y. Shigeta, H. Nagao,
K. Nishikawa and K. Yamaguchi, J. Chem. Phys., Vol. 111, No. 14,
6171(1999)
- How well do
Car-Parrinello calculations : P. Tangney and S. Scandolo,
J. Chem. Phys., Vol. 116, No. 1, 14(2002)[Born-Oppenheimer surface]
- Fictitious mass
parameter : P. Tangney, J. Chem. Phys., Vol. 124, No. 4,
044111(2006)[Car-Parrinello method]
- Global Minimum
Determination : S. Goedecker, W. Hellmann and T. Lenosky,
Phys. Rev. Lett., Vol. 95, No. 5, 055501(2005)[Born-Oppenheimer
surface][DFT]
- Combined QM/MM ab
initio Car-Parrinello Molecular Dynamics Method :
T. K. Woo, P. Margl, P. E. Blöchl and T. Ziegler,
J. Phys. Chem. A, 106, 1173(2002)[Sampling phase
space][Multiple time step]
- Hybrid Car-Parrinello
Molecular Dynamics Simulation : A. Laio, J. VandeVondele
and U. Rothlisberger, J. Chem. Phys., Vol. 116, No. 16,
6941(2002)[Electrostatic coupling]
- On-the-fly
localization : R. Iftimie, J. W. Thomas and
M. E. Tuckerman, J. Chem. Phys., Vol. 120, No. 5,
2169(2004)[Car-Parrinello MD]
- Lowest-order
constrained variational method(LOCV metho) : B. Skjetne and
E. Ostgaard, J. Phys.: Condens. Matter 11, 8017(1999)
- Fragment MO
method : K. Kitaura, E. Ikeo, T. Asada, T. Nakano and
M. Uebayashi, Chemical Physics Letters 313, 701(1999)
- Ab initio
Path Integral Molecular Dynamics : T. Fujita, H. Watanabe
and S. Tanaka, Journal of the Physical Society of Japan, Vol. 78,
No. 10, 104723(2009)[Fragment MO method][nuclear quantum effect]
- Ab initio Fragment
Orbital Theory (AFOT) : G. P. Das, A. T. Yeates and
D. S. Dudis, Chemical Physics Letters 393, 76(2004)[TPA]
- Molecular
fragments(in DFT): J. L. Gazquez, A. Cedillo, B. Gomez and
A. Vela, J. Phys. Chem. A, 110, 4535(2006)
- Quantum
algorithm(Eigenvalues and Eigenvectors) : D. S. Abrams and
S. Lloyd, Phys. Rev. Lett., Vol. 83, No. 24, 5162(1999)
- Targeting specific
eigenvectors and eigenvalues : A. R. Tackett and M. Di
Ventra, Phys. Rev. B66, 245104(2002)[Arbitrary selection
criteria]
- Element-free Galerkin
method(EFGM) : M. Sugawara, Chemical Physics Letters 314,
522(1999)
- Exact representation of
exp(iqr) : T. B. Boykin, Phys. Rev. B60,
15810(1999)[empirical TB][Electromagnetic]
- Elimination of the
long-range dipole interaction : L. N. Kantorovich,
Phys. Rev. B60, 15476(1999)
- Band
Structure : R. Bijker and A. Frank, Phys. Rev. Lett.,
Vol. 84, No. 3, 420(2000)[Random interaction]
- Self-consistent atomic
deformation(SCAD) : L. L. Boyer, H. T. Stokes and
M. J. Mehl, Phys. Rev. Lett., Vol. 84, No. 4,
709(2000)[Polarization][DF][Localized charge]
- W. N. Mei, L. L. Boyer, M. J. Mehl, M. M. Ossowski and
H. T. Stokes, Phys. Rev. B61, 11425(2000)
- Minimum
orbital-deformation method(MOD) : K. Toyota, M. Ehara and
H. Nakatsuji, Chemical Physics Letters 356,
1(2002)[Singularity][Molecular orbital derivative]
- Self-consistent atomic
deformation method : M. M. Ossowski, L. L. Boyer,
M. J. Mehl and H. T. Stokes, Phys. Rev. B66,
224302(2002)[Lattice dynamics][Elastic]
- Statistical Average of
Orbital Potential(SOAP) : P. R. T. Schipper,
O. V. Gritsenko, S. J. A. van Gisbergen and E. J. Baerends,
J. Chem. Phys., Vol. 112, No. 3, 1344(2000)[(hyper)Polarizability]
- Orbital
Potential : A. Narita and M. Higuchi, Journal of the
Physical Society of Japan, Vol. 75, No. 2, 024301(2006)[Multiplet
theory][Hund's rule][Expression of energy and potential][LSDA]
- Shifted Contour
Auxiliary Field Monte Carlo(SC-AFMC) : R. Baer,
J. Chem. Phys., Vol. 112, No. 4, 1679(2000)[PW][PS]
- Variational Optimized
Numerical Orbital : J. D. Talman, Phys. Rev. Lett.,
Vol. 84, No. 5, 855(2000)[MO-LCAO]
- Two-electron
photoemission : N. Fominykh, J. Henk, J. Berakdar,
P. Bruno, H. Gollisch and R. Feder, Solid State Communications 113,
665(2000)
- Rice
criterion : M. J. Mehl, D. A. Papaconstantopoulos,
N. Kioussis and M. Herbranson, Phys. Rev. B61,
4894(2000)[TB][Stacking fault][Ductility][fcc]
- Berry's
phase : R. Resta, J. Phys.: Condens. Matter 12,
R107(2000)[Molecule][Condensed matter]
- Dynamics of
Berry-phase polarization : I. Souza, J. Iniguez and
D. Vaderbilt, Phys. Rev. B69, 085106(2004)[Time-dependent
electric field]
- Efficient vector
potential method : M. Springborg and B. Kirtman,
J. Chem. Phys., Vol. 126, No. 10, 104107(2007)[Electronic and nuclear
response][Infinite periodic system][Finite electric field]
- Polarization
fluctuations in insulators and metals : R. Resta,
Phys. Rev. Lett., Vol. 96, No. 13, 137601(2006)[New and old theories
merge]
- Self-consistent
first-principles calculation : T. Komine and K. Shiiki,
Phys. Rev. B61, 7378(2000)[Embedded atomic sphere]
- Block bond-order
potential : T. Ozaki, M. Aoki and D. G. Pettifor,
Phys. Rev. B61, 7972(2000)[Momentum-based method]
- Dark exciton
: F. A. Reboredo, A. Franceschetti and A. Zunger,
Phys. Rev. B61, 13073(2000)[Direct Coulomb interaction][Quantum
dot]
- Multiscale
simulation : N. Choly, G. Lu, Weinan E and E. Kaxiras,
Phys. Rev. B71, 094101(2005)[DF-based methodology]
- Multiscale dynamics :
F. Calvo, D. Bonhommeau and P. Parneix, Phys. Rev. Lett., Vol. 99, No.
8, 083401(2007)[Cluster fragmentation]
- Nonequilibrium multiscale computational
model : X. Liu and S. Li, J. Chem. Phys., Vol. 126, No. 12,
124105(2007)
- Real-space
solution : J. Wang and T. L. Beck, J. Chem. Phys.,
Vol. 112, No. 21, 9223(2000)[Multiscale][Kohn-Sham equation]
- Orthonormal real-space
basis sets : Yi Liu, D. A. Yarne and M. E. Tuckerman, Phys.
Rev. B68, 125110(2003)[AIMD][DVR][Simple][Localized]
- Real-space
finite-difference method : P. A. Khomyakov and G. Brocks,
Phys. Rev. B70, 195402(2004)[Conductance calculation]
- Real-space
pseudopotential method : L. Kong, M. L. Tiago and
J. R. Chelikowsky, Phys. Rev. B73, 195118(2006)[Electron
transport][Nanoscale junction]
- Ab Initio Multiple
Spawning : M. Ben-Nun, J. Quenneville and T. J. Martinez,
J. Phys. Chem. A, Vol. 104, No. 22,
5161(2000)[Photochemistry][FP-QMD]
- Can density functional
theory describe multi-reference systems? :
J. Gräfenstein and D. Cremer, Phys. Chem. Chem. Phys.,
2, 2091(2000)
- Gradients in valence
bond theory : F. Dijkstra and J. H. van Lenthe,
J. Chem. Phys., Vol. 113, No. 6, 2100(2000)
- Galitskii-Migdal
formula : B. Holm and F. Aryasetiawan,
Phys. Rev. B62, 4858(2000)[Total energy][Realistic spectral
function]
- Two-particle wave
function: TPWF : H. Wang, Phys. Rev. B62,
13383(2000)[Strongly correlated system]
- Correlated-electron
calculation : Y. Lee, P. R. C. Kent, M. D. Towler,
R. J. Needs and G. Rajagopal, Phys. Rev. B62,
13347(2000)[Semiempirical PS]
- Ideal spin
filter : G. Kirczenow, Phys. Rev. B63,
054422(2001)[Electron transmission][Ordered and disordered interfaces]
- Fukui
function : L. A. Clark, D. E. Ellis and R. Q. Snurr,
J. Chem. Phys., Vol. 114, No. 6, 2580(2001)[Overlap method][Predicting
reactivity][Sterically]
- Slater-Koster
parameters : Ch. E. Lekka, N. I. Papanicolaou,
G. A. Evangelakis and D. A. Papaconstantopoulos, Journal of Physics
and Chemistry of Solids 62, 753(2001)[Transferability]
- Transferability of
the Slater-Koster tight-binding scheme : W. C. Lu,
C. Z. Wang, K. Ruedenberg and K. M. Ho, Phys. Rev. B72,
205123(2005)[Environment-dependent minimal-basis]
- Devonshire
theory : D. Vanderbilt and M. H. Cohen,
Phys. Rev. B63, 094108(2001)[Higher order]
- Dyson-equation
method : H. Ishida and M. I. Trioni, Phys. Rev. B63,
155108(2001)[Embedding][Green's-function][Defect in solid]
- Embedding potential
definition : J. E. Inglesfield, S. Crampin and H. Ishida,
Phys. Rev. B71, 155120(2005)[Channel function]
- Degenerate
spin-multiplet : V. N. Staroverov and E. R. Davidson,
Chemical Physics Letters 340, 142(2001)[DFT][Component]
- Localized
non-orthogonal orbitals : J. J. Mortensen and
M. Parrinello, J. Phys.: Condens. Matter 13, 5731(2001)
- Time-dependent
simulation of conduction : J. K. Tomfohr and O. Sankey,
phys. stat. sol. (b) 226, 115(2001)[Through a molecule]
- Diabatic
state : H. Köppel, J. Gronki and S. Mahapatra,
J. Chem. Phys., Vol. 115, No. 6, 2377(2001[Constrcution
scheme][Regularized]
- Electronic Diabatic
Framework : M. Baer, T. Vertesi, G. J. Halasz and A. Vibok,
J. Phys. Chem. A, 108, 9134(2004)[Quantization][Nonadiabatic
coupling matrix]
- Self-consistent
periodical Anderson model : U. Lundin, I. Sandalov and
O. Eriksson, Phys. rev. B64, 085113(2001)[Poisson equation]
- Poisson
equation : F. R. Manby and P. J. Knowles, Phys. Rev. Lett.,
Vol. 87, No. 16, 163001(2001)[KS Coulomb problem]
- Frozen-core
all-electron orbitals : B. Hetenyi, F. De Angelis,
P. Giannozzi and R. Car, J. Chem. Phys., Vol. 115, No. 13,
5791(2001)[Reconstruction][Pseudo-orbital]
- Adiabatic
connection : A. Savin, F. Colonna and M. Allavena, J. Chem.
Phys., Vol. 115, No. 15, 6827(2001)[Linear response
function][KS][Correlated system]
- Metallic
nanoparticles : P. Johansson, Phys. Rev. B64,
165405(2001)[Light scattering][Disordered overlayer][CPA]
- Density
amplitude : H. Stachowiak, E. Boronski and G. Banach,
Physica B 305, 274(2001)[Distribution of valence electrons][Simple
metal]
- Nudged elastic band
method(NEBM) : G. Henkelman, B. P. Uberuaga and H. Jonsson,
J. Chem. Phys., Vol. 113, No. 22, 9901(2000)[Climbing image][Saddle
point][Minimum energy path]
- Y. Song, R. Malek and N. Mousseau, Phys. Rev. B62,
15680(2000)[optical activation and diffusion path][Perfect event]
- J. Chu, B. L. Trout and B. R. Brooks, J. Chem. Phys., Vol. 119,
No. 24, 12708(2003)[Super-linear minimization]
- Minimum-energy
path : P. Fleurat-Lessard and T. Ziegler, J. Chem. Phys.,
Vol. 123, No. 8, 084101(2005)[Tracing][Free-energy surface]
- Growing string
method : B. Peters, A. Heyden and A. Chakraborty,
J. Phys. Chem., Vol. 120, No. 17, 7877(2004)[Transition state][Nudged
elastic band]
- Long-range
transition state theory : Y. Georgievskii and
S. J. Klippenstein, J. Chem. Phys., Vol. 122, No. 19, 194103(2005)
- Slater-Janak
transition-state model : C. Göransson, W. Olovsson and
I. A. Abrikosov, Phys. Rev. B72, 134203(2005)[Numerical
investigation][Validity][Metallic system][KKR-CPA][ASA]
- Coleman's
algorithm : A. Beste, K. Runge and R. Bartlett, Chemical
Physics Letters 335, 263(2002)[N-representability]
- Charge-density patching
method : Lin-Wang Wang, Phys. Rev. Lett., Vol. 88, No. 25,
256402(2002)[Unconventional Semiconductor binary]
- Band connectivity
resolution : O. V. Yazyev, K. N. Kudin and G. E. Scuseria,
Phys. Rev. B65, 205117(2002)[Efficient algorithm]
- Bessel discrete
variable representation bases : R. G. Littlejohn and
M. Cargo, J. Chem. Phys., Vol. 117, No. 1, 27(2002)
- Airy discrete variable
representation bases : R. G. Littlejohn and M. Cargo,
J. Chem. Phys., Vol. 117, No. 1, 37(2002)
- Benchmark quantum Monte
Carlo : J. C. Grossman, J. Chem. Phys., Vol. 117, No. 4,
1434(2002)
- Electron-phonon
effects : D. Olguin, M. Cardona and A. Cantarero, Solid
State Communications 122, 575(2002)[Direct band
gap][Semiconductor][LCAO]
- Quantum zero-point atomic
motion : E. Cannuccia and A. Marini, Phys. Rev. Lett., Vol.
107, No. 25,
25501(2011)[PWSCF][YAMBO][Optical][Diamond][Trans-polyacetylene]
- Prediagonalized
Davidson scheme : F. Ribeiro, C. Iung and C. Leforestier,
Chemical Physics Letters 362, 199(2002)[Highly excited vibrational
levels]
- KLV Auger
spectra : E. K. Chang and E. L. Shirley,
Phys. Rev. B66, 035106(2002)
- Energy Density
Analysis(EDA) : H. Nakai, Chemical Physics Letters 363,
73(2002)[Kohn-Sham orbital]
- Dielectric function in
a local representation : S. Brodersen, D. Lukas and
W. Schattke, Phys. Rev. B66, 085111(2002)
- Efficient iterative
method : H. F. Wilson, F. Gygi and G. Galli,
Phys. Rev. B78, 113303(2008)[Dielectric matrices]
- 2n+1
theorem : G. Deinzer and D. Strauch, Phys. Rev. B66,
100301(R)(2002)[Raman tensor][DFPT]
- Collisional excitation
using atomi core potential : A. Reyes, D. A. Micha and
K. Runge, Chemical Physics Letters 363, 441(2002)[Dynamics]
- Ab initio X-ray
scattering : M. Krack, A. Gambirasio and M. Rarrinello,
J. Chem. Phys., Vol. 117, No. 20, 9409(2002)[QUICKSTEP][Liquid]
- Concerted variational
strategy : D. Passerone, M. Ceccarelli and M. Parrinello,
J. Chem. Phys., Vol. 118, No. 5, 2025(2003)[Rare event]
- Thermal
transport : I. Paul and G. Kotliar, Phys. Rev. B67,
115131(2003)[Many body TB]
- Extended method of
MD : K. M. Aoki, M. Yoneya and H. Yokoyama, J. Chem. Phys.,
Vol. 118, No. 22, 9926(2003)[Isostress]
- Finite electric
field : H. Fu and L. Bellaiche, Phys. Rev. Lett., Vol. 91,
No. 5, 057601(2003)[First-principles determination][Electromechanical
response]
- Orbital
switching : M. S. Laad, L. Craco and
E. Müller-Hartmann, Phys. Rev. Lett., Vol. 91, No. 15,
156402(2003)[LDA+DMFT(QMC)][First-order insulator-metal
transition][Paramagnetic]
- Optimized surface-slab
excited-state muffin-tin potential : J. Rundgren,
Phys. Rev. B68, 125405(2003)[KKR]
- Slater-Roothaan
method : B. I. Dunlap, J. Phys. Chem. A, 107,
10082(2003)[Analytic][Variational][Xalpha]
- Effective-bond-orbital
model : X. Cartoixa, D. Z.-Y. Ting and T. C. McGill,
Phys. Rev. B68, 235319(2003)[Bulk inversion asymmetry]
- Fluctuation :
D. Reguera and H. Reiss, J. Chem. Phys., Vol. 120, No. 6,
2558(2004)[DFT][Field theory][Nanosystem]
- Fluctuation-dissipation theorem : F.
Furche and T. V. Voorhis, J. Chem. Phys., Vol. 122, No. 16,
164106(2005)[FDT-DFT]
- Nullspace
Approach : C. Wagner, J. Phys. Chem. B, 108,
2425(2004)[Elementary mode][Chemical reaction]
- Cusp
condition : K. Pachucki and J. Komasa, Chemical Physics
Letters 389, 209(2004)[Gaussian basis sets]
- Broken
symmetry : A. Harju, et. al., Phys. Rev. B69,
153101(2004)[DFT]
- Milestoning :
A. K. Faradjian and R. Elber, J. Chem. Phys., Vol. 120, No. 23,
10880(2004)[Computing time scale][Reaction coordinate]
- Adaptive Immune
Optimization Algorithm (AIOA) : X. Shao, L. Cheng and
W. Cai, J. Chem. Phys., Vol. 120, No. 24, 11401(2004)[Energy
minimization]
- The LoProp
approach : L. Gagliardi, R. Lindh and G. Karlström, J.
Chem. Phys., Vol. 121, No. 10, 4494(2004)[Quantum chemical
system][Local]
- Neural
networks : S. Lorenz, A. Gross and M. Scheffler, Chemical
Physics Letters 395, 210(2004)[High-dimensional
PES][Reaction][Surface]
- Extended-Lagrangian
AIMD : J. M. Herbert and M. Head-Gordon, J. Chem. Phys.,
Vol. 121, No. 23,
11542(2004)[Curvy-step][Constraint-free][Atom-centered basis][B-O
trajectory]
- Approximate
factorization of a matrix inverse : A. M. N. Niklasson,
Phys. Rev. B70, 193102(2004)[Iterative refinement]
- Gaussian finite-element
mixed-basis method : S. Yamakawa and S. Hyodo,
Phys. Rev. B71, 035113(2005)
- Galilean invariant
thermostat : S. D. Stoyanov and R. D. Groot,
J. Chem. Phys., Vol. 122, No. 11, 114112(2005)[From MD to
hydrodynamics]
- Efficient 3D
FFT : S. Goedecker, M. Boulet and T. Deutsch, Computer
Physics Communications 154, 105(2003)[Plane wave][Massively
parallel][Multiprocessor nodes]
- Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) Phase
Formation : A. B. Kyker, W. E. Pickett and F. Gygi,
Phys. Rev. B71, 224517(2005)[Fermiology]
- Scissors
implementation : F. Nastos, B. Olejnik, K. Schwarz and
J. E. Sipe, Phys. Rev. B72, 045223(2005)[Length-gauge
formulation][Frequency-dependent nonlinear optical response]
- Rydberg transition
frequencies : A. Wasserman and K. Burke, Phys. Rev. Lett.,
Vol. 95, No. 16, 163006(2005)[LDA]
- First-principles
envelope-function theory : B. A. Foreman,
Phys. Rev. B72, 165345(2005)[Lattice-matched][Heterostructure]
- Electron localization
function : A. Ormeci, H. Rosner, F. R. Wagner, M. Kohout
and Yu Grin, J. Phys. Chem. A, 110,
1100(2006)[FPLO][Full-potential representation][Crystalline material]
- Tetrascale materials
modelling : M. Plummer, et. al., J. Mater. Chem.,
16, 1885(2006)[High performance][HPCx]
- Ab initio
evolutionary techniques : A. R. Oganov and C. W. Glass,
J. Chem. Phys., Vol. 124, No. 24, 244704(2006)[Crystal structure
prediction]
- Evolution-operator
method for DFT : E. R. Hernandez, S. Janecek, M. Kaczmarski
and E. Krotscheck, Phys. Rev. B75, 075108(2007)
- Truncation of periodic
image interactions : S. Ismail-Beigi,
Phys. Rev. B73, 233103(2006)[Confined system]
- Finite-size error in
many-body simulations : S. Chiesa, D. M. Ceperley,
R. M. Martin and M. Holzmann, Phys. Rev. Lett., Vol. 97, No. 7,
076404(2006)[Long-range interaction]
- The work function with
a local basis set : K. Doll, Surface Science 600,
L321(2006)[CRYSTAL]
- Quasicontinuum
method : Weinan E, J. Lu and J. Z. Yang,
Phys. Rev. B74, 214115(2006)[Uniform accuracy]
- Grid-based energy
density analysis : Y. Imamura, A. Takahashi and H. Nakai,
J. Chem. Phys., Vol. 126, No. 3,
034103(2007)[Implementation][Assessment]
- Magnetic
structure : E. Krüger, Phys. Rev. B75,
024408(2007)[Theoretical investigation]
- Adams-Gilbert
approach : O. Danyliv, L. Kantorovich and F. Cora,
Phys. Rev. B76, 045107(2007)[Treating periodic
system][Embedding]
- Fast local-MP2
method : L. Maschio, et al., Phys. Rev. B76,
075101(2007)[Density-fitting][Algorithm]
- T. Shimazaki, T. Kosugi and T. Nakajima, Journal of the Physical
Society of Japan, Vol. 83, No. 5,
054702(2014)[Range-separation][Density-fitting band structure
calculation][Gaussian auxiliary function]
- 0.7 anomaly :
C. Sloggett and O. P. Sushkov, Surface Science 601,
5788(2007)[Hartree-Fock][Quantum dot]
- Band-gap
renormalization : A. Walsh, J. L. F. Da Silva and S. Wei,
Phys. Rev. B78, 075211(2008)[Degenerately doped semiconductor]
- Ground-state-directed
optmization : S. Host, B. Jansik, J. Olsen, P. Jorgensen,
S. Reine and T. Helgaker, Phys. Chem. Chem. Phys., 10,
5344(2008)[Kohn-Sham energy]
- Data mining for
materials : Y. Saad, Da Gao, T. Ngo, S. Bobbitt,
J. R. Chelikowsky and W. Andreoni, Phys. Rev. B85,
104104(2012)[Computational experiment][AB compounds][PCA]
- Structure integration : K. Takeuchi, T. Ishikawa, R. Tanaka and K. Yuge, Materials Transactions, Vol. 57, No. 10, 1667(2016)[Extension of structure integration][Magnetic system]
- Multi-radius Soler-Williams Augmented Plane Wave : Garry Goldstein, arXiv:2403.15954[Multi-radius Soler-Williams Augmented Plane Waves (SAPMR)][Multi-radius Soler-Williams Linearized Augmented Plane Waves (SLAPWMR)]
- A generalized approach for rapid entropy calculation : Qi-Jun Hong, Zi-Kui Liu, arXiv:2403.19872[Liquids and solids]
- FIREBALLS program
package : （参考文献）W. Windl,
O. F. Sankey and J. Menendez, Phys. Rev. B57, 2431(1998) : タイトバイ
ンディング法に関してのプログラムパッケージのようです（三上先生、情報感謝）
（参考文献）
A. A. Demkov, J. Ortega, O. F. Sankey and M. P. Grumbach,
Phys. Rev. B52, 1618(1995)
O. F. Sankey and D. J. Niklewski, Phys. Rev. B40,
3979(1989)
- CRYSTAL
Related page:[CRYSTAL](*)
- QUEST(QUantum Electronic STructure) : （参考文献）p9250, M. Berndt, at al., Phys. Rev.
B57, a parallel code based on the linear combination of atomic
orbitals method
関連用語：SeqQuest
- FFTW :
Ｃで記述された高速ＦＦＴパッケージ
（河合先生情報感謝）。現在のバージョ
ンは、FFTW 3.1.2。フリーソフトですが利用に関しては当該ウェブサイト上の
注意をご参照下さい（英語ですが）。（古い話）聞くところによるとＤＥＣの
alpha chipマシン上でＭＦＦＴより倍近く速いとのことです。
- FFTE :
FFTEのページ（調査中）、詳細は当該サ
イトをご参照下さい。
- FINGER : [用語集]へ移動。
- DACAPO :
O. H. Nielsen先生のところにあるバンド計算プログラム。[用語集]へ移動。
- CAESAR for Windows:
これはバンド計算法のパッケージのようであるが、計算方法は、extended
Huckel法を使用している。何の略称かは今のところ不明。文献、P. M.
Woodward and T. Vogt, JOURNAL OF SOLID STATE CHEMISTRY 138,
207(1998)で使用していた。（名前が印象的だったので載せた）
- ECP:
Effective (Core) Potential関連サイト（澤村先生ご指摘感謝）
- TANGO-95: P.
P. Olivera, E. M. Patrito and H. Sellers, Surface Science 418,
376(1998), (Reference):E. M. Patrito, P. P. Olivera, H. Sellers, Int.
J. Mol. Struct. (Theochem) 388, 209(1998)
- SIESTA
program: D. Sanchez-Portal, P. Ordejon, E. Artacho and
J. M. Soler, Int. J. Quantum Chem. 65, 453(1997); P. Ordejon,
E. Artacho and J. M. Soler, Phys. Rev. B53, R10441(1996).[用語集]参照
- ProteinDF:
F. Sato, Y. Shigemitsu, I. Okazaki, S. Yahiro, M. Fukue, S. Kozuru and
H. Kashiwagi, Int. J. Quantum Chem. 63, 245(1997)
- 参考文献:F. Sato, T. Yoshihiro, I. Ikazaki and H. Kashiwagi, Chemical
Physics Letters 310, 523(1999)
- Tight-Binding Molecular Dynamics(TBMD): J. Wilkins先生のところにある、ＴＢＭＤプログラム、現在バージョンは、0.8 beta。[ＴＢＭＤ]。
- BANDPACKAGE:
N. E. Brener, J. M. Tyler, J. Callaway, D. Bagayoko and G. L. Zho,
Phys. Rev. B61, 16582(2000)、及びその参考文献を参照のこと。
- LAUTREC:
L. C. Ciacchi, W. Pompe and A. De Vita, J. Am. Chem. Soc. 123,
7371(2001)、及びその参考文献を参照のこと。
- OCTA: OCTAプ
ロジェクト[ページ]
入手方法、ライセンス、商用版パッケージに関しては、当該ページを参照下
さい。
[先頭][総目次
][English][最初
に戻る][用語集][新着論文][Top]