-
2
-
-
51149210200
-
The density functional formalism, its applications and prospects
-
The density functional formalism, its applications and prospects, Jones, R. O.; Gunnarsson, O. Rev. Mod. Phys. 1989, 61, 689.
-
(1989)
Rev. Mod. Phys.
, vol.61
, pp. 689
-
-
Jones, R.O.1
Gunnarsson, O.2
-
4
-
-
18144378706
-
Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation
-
Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation, Perdew, J. P.; Wang, Y. Phys. Rev. B 1986, 33, 8800. Phys. Rev. E 1989, 40, 3399.
-
(1986)
Phys. Rev. B
, vol.33
, pp. 8800
-
-
Perdew, J.P.1
Wang, Y.2
-
5
-
-
18144378706
-
-
Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation, Perdew, J. P.; Wang, Y. Phys. Rev. B 1986, 33, 8800. Phys. Rev. E 1989, 40, 3399.
-
(1989)
Phys. Rev. E
, vol.40
, pp. 3399
-
-
-
6
-
-
4243553426
-
Density-functional exchange-energy approximation with correct asymptotic behavior
-
Density-functional exchange-energy approximation with correct asymptotic behavior, Becke, A. D. Phys. Rev. A 1988, 38, 3098.
-
(1988)
Phys. Rev. A
, vol.38
, pp. 3098
-
-
Becke, A.D.1
-
7
-
-
0345491105
-
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
-
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
8
-
-
0002851019
-
Unified theory of exchange and correlation beyond the local density approximation
-
Ziesche, P., Eschrig, H., Eds.; Akademic Verlag: Berlin
-
Unified theory of exchange and correlation beyond the local density approximation, Perdew, J. P. In Electronic Structure of Solids '91; Ziesche, P., Eschrig, H., Eds.; Akademic Verlag: Berlin, 1991; p 11.
-
(1991)
Electronic Structure of Solids '91
, pp. 11
-
-
Perdew, J.P.1
-
9
-
-
23244460838
-
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
-
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation, Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671; Phys. Rev. E 1993, 48, 4978.
-
(1992)
Phys. Rev. B
, vol.46
, pp. 6671
-
-
Perdew, J.P.1
Chevary, J.A.2
Vosko, S.H.3
Jackson, K.A.4
Pederson, M.R.5
Singh, D.J.6
Fiolhais, C.7
-
10
-
-
23244460838
-
-
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation, Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671; Phys. Rev. E 1993, 48, 4978.
-
(1993)
Phys. Rev. E
, vol.48
, pp. 4978
-
-
-
11
-
-
4243943295
-
Generalized gradient approximation made simple
-
Generalized gradient approximation made simple, Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865. Phys. Rev. Lett. 1997, 78, 1396.
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 3865
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
12
-
-
4944232881
-
-
Generalized gradient approximation made simple, Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865. Phys. Rev. Lett. 1997, 78, 1396.
-
(1997)
Phys. Rev. Lett.
, vol.78
, pp. 1396
-
-
-
13
-
-
0000189651
-
Density-functional thermochemistry. III. The role of exact exchange
-
Density-functional thermochemistry. III. The role of exact exchange, Becke, A. D.; J. Chem. Phys. 1993, 98, 5648.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648
-
-
Becke, A.D.1
-
15
-
-
0031592439
-
The adiabatic connection method: A non-empirical hybrid
-
The adiabatic connection method: A non-empirical hybrid, Burke, K.; Ernzerhof, M.; Perdew, J. P. Chem. Phys. Lett. 1997, 265, 115.
-
(1997)
Chem. Phys. Lett.
, vol.265
, pp. 115
-
-
Burke, K.1
Ernzerhof, M.2
Perdew, J.P.3
-
16
-
-
0001322105
-
Rationale for mixing exact exchange with density functional approximations
-
Rationale for mixing exact exchange with density functional approximations, Perdew, J. P.; Ernzerhof, M.; Burke, K. J. Chem. Phys. 1996, 105, 9982.
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 9982
-
-
Perdew, J.P.1
Ernzerhof, M.2
Burke, K.3
-
18
-
-
11644255279
-
-
Proceedings of the Mardi Gras 1993 Conference; Browne, D. A., et al. Eds.; World Scientific: Singapore
-
Umrigar, C. J.; Gonze, X. In High Performance Computing and its Application to the Physical Sciences, Proceedings of the Mardi Gras 1993 Conference; Browne, D. A., et al. Eds.; World Scientific: Singapore, 1993.
-
(1993)
High Performance Computing and Its Application to the Physical Sciences
-
-
Umrigar, C.J.1
Gonze, X.2
-
19
-
-
6144260420
-
Accurate exchange-correlation potentials and total-energy components for the helium isoelectronic series
-
Accurate exchange-correlation potentials and total-energy components for the helium isoelectronic series, Umrigar, C. J.; Gonze, X. Phys. Rev. A 1994, 50, 3827.
-
(1994)
Phys. Rev. A
, vol.50
, pp. 3827
-
-
Umrigar, C.J.1
Gonze, X.2
-
20
-
-
36448999700
-
-
Filippi, C.; Umrigar, C. J.; Taut, M. J. Chem. Phys. 1994, 100, 1290.
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 1290
-
-
Filippi, C.1
Umrigar, C.J.2
Taut, M.3
-
21
-
-
0003849463
-
-
Seminario, J., Ed.; Elsevier: Amsterdam
-
Filippi, C.; Gonze, X.; Umrigar, C. J. In Recent Developments and Applications of Modern Density Functional Theory, Seminario, J., Ed.; Elsevier: Amsterdam, 1996.
-
(1996)
Recent Developments and Applications of Modern Density Functional Theory
-
-
Filippi, C.1
Gonze, X.2
Umrigar, C.J.3
-
22
-
-
2842565972
-
Generalized gradient approximation for the exchange-correlation hole of a many-electron system
-
Generalized gradient approximation for the exchange-correlation hole of a many-electron system, Perdew, J. P.; Burke, K.; Wang, Y. Phys. Rev. B 1996, 54, 16533.
-
(1996)
Phys. Rev. B
, vol.54
, pp. 16533
-
-
Perdew, J.P.1
Burke, K.2
Wang, Y.3
-
23
-
-
0002017297
-
-
Dobson, J. F.; Vignale, G., Das, M. P., Eds.; Plenum: NY
-
Burke, K.; Perdew, J. P.; Wang, Y. In Electronic Density Functional Theory: Recent Progress and New Directions; Dobson, J. F.; Vignale, G., Das, M. P., Eds.; Plenum: NY, 1997, p 81.
-
(1997)
Electronic Density Functional Theory: Recent Progress and New Directions
, pp. 81
-
-
Burke, K.1
Perdew, J.P.2
Wang, Y.3
-
24
-
-
0001754877
-
Density-functional exchange-correlation potentials and orbital eigenvalues for light atoms
-
Density-functional exchange-correlation potentials and orbital eigenvalues for light atoms, Almbladh, C.-O.; Pedroza, A. C.; Phys. Rev. A 1994, 29, 8322.
-
(1994)
Phys. Rev. A
, vol.29
, pp. 8322
-
-
Almbladh, C.-O.1
Pedroza, A.C.2
-
25
-
-
4243669339
-
Exchange-correlation potential with correct asymptotic behavior
-
Exchange-correlation potential with correct asymptotic behavior, van Leeuwen, R.; Baerends, E. J.; Phys. Rev. A 1994, 49, 2421.
-
(1994)
Phys. Rev. A
, vol.49
, pp. 2421
-
-
Van Leeuwen, R.1
Baerends, E.J.2
-
26
-
-
0001713395
-
Hellmann-Feynmann, virial, and scaling requisites for the exact universal density functionals. Shape of the correlation potential and diamagnetic susceptibility for atoms
-
Hellmann-Feynmann, virial, and scaling requisites for the exact universal density functionals. Shape of the correlation potential and diamagnetic susceptibility for atoms, Levy, M.; Perdew, J. P.; Phys. Rev. A 1985, 32, 2010.
-
(1985)
Phys. Rev. A
, vol.32
, pp. 2010
-
-
Levy, M.1
Perdew, J.P.2
-
28
-
-
0000564644
-
Pair distribution function and its coupling-constant average for the spin-polarized electron gas
-
Pair distribution function and its coupling-constant average for the spin-polarized electron gas, Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 46, 12947.
-
(1992)
Phys. Rev. B
, vol.46
, pp. 12947
-
-
Perdew, J.P.1
Wang, Y.2
-
29
-
-
0031192417
-
A quantum chemical view of density functional theory
-
A quantum chemical view of density functional theory, Baerends, E. J.; Gritsenko, O. V. J. Phys. Chem. A 1997, 101, 5383.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 5383
-
-
Baerends, E.J.1
Gritsenko, O.V.2
-
30
-
-
36449000413
-
-
Süle, P.; Gritsenko, O. V.; Nagy, A.; Baerends, E. J. J. Chem. Phys. 1995, 103, 10085.
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 10085
-
-
Süle, P.1
Gritsenko, O.V.2
Nagy, A.3
Baerends, E.J.4
-
31
-
-
0003435513
-
-
Gritsenko, O.; van Leeuwen, R.; Baerends, E. J. Int. J. Quantum Chem. 1996, 30, 1375.
-
(1996)
Int. J. Quantum Chem.
, vol.30
, pp. 1375
-
-
Gritsenko, O.1
Van Leeuwen, R.2
Baerends, E.J.3
-
35
-
-
7044228131
-
-
Hood, R. Q.; Chou, M. Y.; Williamson, A. J.; Rajagopal, G.; Needs, R J.; Foulkes, W. M. C. Phys. Rev. Lett. 1997, 78, 3350.
-
(1997)
Phys. Rev. Lett.
, vol.78
, pp. 3350
-
-
Hood, R.Q.1
Chou, M.Y.2
Williamson, A.J.3
Rajagopal, G.4
Needs, R.J.5
Foulkes, W.M.C.6
-
36
-
-
0003833820
-
-
Nalewajski, R., Ed.; Springer-Verlag: Berlin
-
Ernzerhof, M.; Perdew, J. P.; Burke, K. In Density Functional Theory; Nalewajski, R., Ed.; Springer-Verlag: Berlin, 1996.
-
(1996)
Density Functional Theory
-
-
Ernzerhof, M.1
Perdew, J.P.2
Burke, K.3
-
38
-
-
0000630930
-
From electron densities to Kohn-Sham kinetic energies, orbital energies, exchange-correlation potentials, and exchange-correlation energies
-
From electron densities to Kohn-Sham kinetic energies, orbital energies, exchange-correlation potentials, and exchange-correlation energies, Zhao, Q.; Morrison, R. C.; Parr, R. G. Phys. Rev. A 1994, 50, 2138.
-
(1994)
Phys. Rev. A
, vol.50
, pp. 2138
-
-
Zhao, Q.1
Morrison, R.C.2
Parr, R.G.3
-
39
-
-
0001126441
-
Energy expressions in density-functional theory using line-integrals
-
Energy expressions in density-functional theory using line-integrals, van Leeuwen, R.; Baerends, E. J. Phys. Rev. A 1995, 51, 170.
-
(1995)
Phys. Rev. A
, vol.51
, pp. 170
-
-
Van Leeuwen, R.1
Baerends, E.J.2
-
41
-
-
34250817103
-
A new mixing of Hartree-Fock and local density-functional theories
-
A new mixing of Hartree-Fock and local density-functional theories, Becke, A. D. J. Chem. Phys. 1993, 98, 1372.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 1372
-
-
Becke, A.D.1
-
42
-
-
0003454331
-
-
Dobson, J. F.; Vignale, G.; Das, M. P., Eds.; Plenum: NY
-
Burke, K.; Perdew, J. P.; Ernzerhof, M. In Electronic Density Functional Theory: Recent Progress and New Directions; Dobson, J. F.; Vignale, G.; Das, M. P., Eds.; Plenum: NY, 1997, p 57.
-
(1997)
Electronic Density Functional Theory: Recent Progress and New Directions
, pp. 57
-
-
Burke, K.1
Perdew, J.P.2
Ernzerhof, M.3
-
45
-
-
10644250257
-
Inhomogeneous electron gas
-
Inhomogeneous electron gas, Hohenberg, P.; Kohn, W., Phys. Rev. B 1964, 136, 864.
-
(1964)
Phys. Rev. B
, vol.136
, pp. 864
-
-
Hohenberg, P.1
Kohn, W.2
-
47
-
-
0003628235
-
-
Dreizler, R.; Gross, E. K. U., Eds.; NATO ASI Series; Plenum: New York
-
Levy, M. In Density Functional Theory, Dreizler, R.; Gross, E. K. U., Eds.; NATO ASI Series; Plenum: New York, 1995.
-
(1995)
Density Functional Theory
-
-
Levy, M.1
-
49
-
-
0003622715
-
Nonlocal density functionals for exchange and correlation: Theory and applications
-
Seminario, J. M., Politzer, P., Eds.; Elsevier: Amsterdam
-
Nonlocal density functionals for exchange and correlation: Theory and applications. Burke, K.; Perdew, J. P.; Levy, M. In Modern Density Functional Theory: A Tool for Chemistry; Seminario, J. M., Politzer, P., Eds.; Elsevier: Amsterdam, 1995.
-
(1995)
Modern Density Functional Theory: A Tool for Chemistry
-
-
Burke, K.1
Perdew, J.P.2
Levy, M.3
-
50
-
-
3342938676
-
Virial exchange-correlation energy density in Hooke's atom
-
To be published
-
Virial exchange-correlation energy density in Hooke's atom, Lam, K. C.; Cruz, F. G.; Burke, K. Int. J. Quantum Chem. 1998. To be published.
-
(1998)
Int. J. Quantum Chem.
-
-
Lam, K.C.1
Cruz, F.G.2
Burke, K.3
-
51
-
-
0003569577
-
-
Seminario, J. M., Ed.; Academic Press: NY
-
Perdew, J. P.; Ernzerhof, M.; Zupan, A.; Burke, K. In Advances in Quantum Chemistry; Seminario, J. M., Ed.; Academic Press: NY, 1997.
-
(1997)
Advances in Quantum Chemistry
-
-
Perdew, J.P.1
Ernzerhof, M.2
Zupan, A.3
Burke, K.4
-
52
-
-
0004772125
-
-
Ernzerhof, M.; Perdew, J. P.; Burke, K. Int. J. Quantum Chem. 1997, 64, 285.
-
(1997)
Int. J. Quantum Chem.
, vol.64
, pp. 285
-
-
Ernzerhof, M.1
Perdew, J.P.2
Burke, K.3
-
58
-
-
0342744772
-
-
Ludeña, E. V.; Lopez-Boada, R.; Maldonado, J.; Koga, T.; Kryachko, E. S. Phys. Rev. A 1993, 48, 1937.
-
(1993)
Phys. Rev. A
, vol.48
, pp. 1937
-
-
Ludeña, E.V.1
Lopez-Boada, R.2
Maldonado, J.3
Koga, T.4
Kryachko, E.S.5
-
59
-
-
0000216001
-
-
Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
-
(1980)
Can. J. Phys.
, vol.58
, pp. 1200
-
-
Vosko, S.H.1
Wilk, L.2
Nusair, M.3
-
61
-
-
0012254490
-
Adiabatic coupling in the helium and beryllium series
-
Dobson, J. F., Vignale, G., Das, M. P., Eds.; Plenum: NY
-
Savin, A.; Colonna, F.; Teuler, J.-M. Adiabatic coupling in the helium and beryllium series, in Electronic Density Functional Theory; Recent Progress and New Directions; Dobson, J. F., Vignale, G., Das, M. P., Eds.; Plenum: NY, 1997.
-
(1997)
Electronic Density Functional Theory; Recent Progress and New Directions
-
-
Savin, A.1
Colonna, F.2
Teuler, J.-M.3
-
63
-
-
0001132752
-
-
Perdew, J. P.; Parr, R. G.; Levy, M.; Balduz, J. L., Jr. Phys. Rev. Lett. 1982, 49, 1691.
-
(1982)
Phys. Rev. Lett.
, vol.49
, pp. 1691
-
-
Perdew, J.P.1
Parr, R.G.2
Levy, M.3
Balduz Jr., J.L.4
-
64
-
-
0001630147
-
-
Fihppi, C.; Umrigar, C.; Gonze, X. Phys. Rev. A 1996, 54, 4810.
-
(1996)
Phys. Rev. A
, vol.54
, pp. 4810
-
-
Fihppi, C.1
Umrigar, C.2
Gonze, X.3
-
65
-
-
11944252202
-
Construction and application of an accurate local spin-polarized Kohn-Sham potential with integer discontinuity: Exchange-only theory
-
Construction and application of an accurate local spin-polarized Kohn-Sham potential with integer discontinuity: Exchange-only theory, Krieger, J. B.; Li, Y.; Iafrate, G. J., Phys. Rev. A 1992, 45, 101.
-
(1992)
Phys. Rev. A
, vol.45
, pp. 101
-
-
Krieger, J.B.1
Li, Y.2
Iafrate, G.J.3
-
66
-
-
0000399738
-
Why the generalized gradient approximation works and how to go beyond it
-
Why the generalized gradient approximation works and how to go beyond it, Burke, K.; Perdew, J. P.; Ernzerhof, M., Int. J. Quantum Chem. 1997, 61, 287.
-
(1997)
Int. J. Quantum Chem.
, vol.61
, pp. 287
-
-
Burke, K.1
Perdew, J.P.2
Ernzerhof, M.3
-
67
-
-
85034309185
-
Exchange-correlation energy density in density functional theory
-
Accepted for publication
-
Exchange-correlation energy density in density functional theory, Burke, K.; Cruz, F. G.; Lam, K. C. J. Chem. Phys. 1998, Accepted for publication.
-
(1998)
J. Chem. Phys.
-
-
Burke, K.1
Cruz, F.G.2
Lam, K.C.3
|