The optimized effective potential (OEP) method allows orbital-dependent functionals to be used in density functional theory. Traditionally the orbital-dependent functional of interest has been the Hartree-Fock energy, leading to exact exchange density functional theory. Here we present results that use a generalized valence-bond (GVB) wave function, a multiconfigurational wave function that includes static correlation and dissociates to the proper limits. We demonstrate the effectiveness of the OEP-GVB method by showing the dissociation of and the excitation spectrum of He.
REFERENCES
1.
J. D.
Talman
and W. F.
Shadwick
, Phys. Rev. A
14
, 36
(1976
).2.
A.
Görling
and M.
Levy
, Phys. Rev. B
47
, 13105
(1993
).3.
A.
Görling
and M.
Levy
, Phys. Rev. A
50
, 196
(1994
).4.
A.
Görling
, Phys. Rev. B
53
, 7024
(1996
).5.
M.
Stadele
, J. A.
Majewski
, P.
Vogl
, and A.
Görling
, Phys. Rev. Lett.
79
, 2089
(1997
).6.
W.
Yang
, P. W.
Ayers
, and Q.
Wu
, Phys. Rev. Lett.
92
, 146404
(2004
).7.
I.
Grabowski
, S.
Hirata
, S.
Ivanov
, and R. J.
Bartlett
, J. Chem. Phys.
116
, 4415
(2002
).8.
M.
Stadele
, J. A.
Majewski
, P.
Vogl
, and A.
Görling
, Phys. Rev. B
59
, 10031
(1999
).9.
M.
Stadele
and R. M.
Martin
, Phys. Rev. Lett.
84
, 6070
(2000
).10.
R. J.
Magyar
, A.
Fleszar
, and E. K. U.
Gross
, Phys. Rev. B
69
, 045111
(2004
).11.
S.
Hirata
, S.
Ivanov
, R. J.
Bartlett
, and I.
Grabowski
, Phys. Rev. A
71
, 032507
(2005
).12.
R. J.
Bartlett
, V. F.
Lotrich
, and I. V.
Schweigert
, J. Chem. Phys.
123
, 62205
(2005
).13.
M. E.
Casida
, Phys. Rev. A
51
, 2005
(1995
).14.
M.
Seidl
, J. P.
Perdew
, and S.
Kurth
, Phys. Rev. Lett.
84
, 5070
(2000
).15.
A. F.
Bonetti
, E.
Engel
, R. N.
Schmid
, and R. M.
Dreizler
, Phys. Rev. Lett.
86
, 2241
(2001
).16.
P.
Mori-Sanchez
, Q.
Wu
, and W.
Yang
, J. Chem. Phys.
123
, 062204
(2005
).17.
F. W.
Bobrowicz
and W. A.
Goddard
III, in Methods of Electronic Structure Theory
, Modern Theoretical Chemistry
Vol. 3
, edited by H. F.
Schaefer
III (Plenum
, New York
, 1977
), p. 79
.18.
W.
Yang
and Q.
Wu
, Phys. Rev. Lett.
89
, 143002
(2002
).19.
J. C.
Slater
, Phys. Rev.
81
, 385
(1951
).20.
D. M.
Ceperley
and B. I.
Alder
, Phys. Rev. Lett.
45
, 566
(1980
).21.
J. P.
Perdew
, K.
Burke
, and M.
Ernzerhof
, Phys. Rev. Lett.
77
, 3865
(1996
).22.
A. D.
Becke
, Phys. Rev. A
38
, 3098
(1988
).23.
C.
Lee
, W.
Yang
, and R. G.
Parr
, Phys. Rev. B
37
, 785
(1988
).24.
A. D.
Becke
, J. Chem. Phys.
98
, 5648
(1993
).25.
M. W.
Schmidt
, K. K.
Baldridge
, J. A.
Boatz
, J. H.
Jensen
, S.
Doseki
, M. S. G. K. A.
Nguyen
, T. L.
Windus
, and S. T.
Elbert
, GAMESS Program suite, 1995
.26.
Schrodinger, Inc., JAGUAR Program suite, 5th ed., Portland, Oregon,
2003
.27.
S.
Kummel
and J. P.
Perdew
, Phys. Rev. B
68
, 035103
(2003
).28.
A.
Savin
, C. J.
Umrigar
, and X.
Gonze
, Chem. Phys. Lett.
288
, 391
(1998
).29.
S.
Bashkin
and J. D.
Stoner
, Atomic Energy Levels and Groatian Diagrams
(North-Holland
, Amsterdam
, 1975
).30.
G. W. F.
Drake
and Z. C.
Yan
, Chem. Phys. Lett.
229
, 486
(1994
).31.
G. W. F.
Drake
, in Casimir Forces: Theory and Recent Experiments on Atomic Systems
, edited by J.
Seminario
(Elsevier
, Amsterdam
, 1997
).© 2006 American Institute of Physics.
2006
American Institute of Physics
You do not currently have access to this content.