Information on DFT,LDA and related topics [Japanese][Top]

Content [Head]
Basic
Finite temperature LDA
Beyond LDA
Etc.

Basic [Content]

Papers of [L]DA

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

Finite temperature LDA [Content]

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]
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]
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]

Beyond LDA [Content]


Van der Waals

Please see Memorandum [page].

Monte Carlo(MC)][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](Thank you for information.)
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 [Content]

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[Content]

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 [Content]

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) [Content]

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]
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(Self Interaction Correction)[Related(J)] [Content]

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 approximation [Content]

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)[IIB-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) [Content]

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 [Content]

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)
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 [Content]

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
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Efficient perturbation theory
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GDFT [Content]

GDFT
L. Fritsche: Phys. Rev. B33, 3976(1986)
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M. Biaini: J. Phys.: Condens. Matter 8, 2233(1996)[Comment]
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I. N. Remediakis and E. Kaxiras: Phys. Rev. B59, 5536(1999)

Etc. [Content]

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Computationally tractable Kohn-Sham method
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Kinetic energy
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Kinetic energy density
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Static density-density correlation
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Linear electron correlation functional
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Short-range part of the electron-electron interaction
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Exchange hole
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Static correlation kernel
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Alternative definition
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NLDA
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Nonlocal Wigner-like correlation energy density functional
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Delocalized exchange
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Two-dimensional limit
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One-electron density matrix functionals
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Density Matrix Functional Theory (= DMFT)
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Effective potential
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Fractional electron number
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Reduced Density Matrix Functional Theory
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Second-order reduced density matrix
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Density matrix theory
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Full fourth-order density matrix expansion
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Density scaling
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Local-scaling TDCDFT
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CSDFT
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Conventional DFA
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Paramagnetic current density
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Spin-potential functional formalism
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Scaled exchange-correlation kernel
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Exchange-correlation kernel for excited states
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Exchange-correlation kernel of two-dimensional electron gas
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Exchange-correlation kernel
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Static exchange-correlation kernel
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Adiabatic connection
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Local Airy gas approximation
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Current-spin-density-functional
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Current density functional
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Current density functional
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Extended constrained-search
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Orbital-dependent Exchange-Correlation potential
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Sum rule for the exchange-correlation force
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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
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Time-dependent Kohn-Sham theory
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DFT-LDA Electron Conductance
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TDCDFT
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P. Romaniello and P. L. de Boeij, Phys. Rev. B71, 155108(2005)[Metallic response][Solid][ALDA]
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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
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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
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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
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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]
Jellium exchange-correlation surface energy
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]

This list is incomplete. Comments and Suggestions are Welcome.
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