Scheme for calculating the orbital-dependent exchange-correlation potential using the virial theorem: Application to atomic systems

被引：5

作者：

Kodera, M. ^{[1
]}

Higuchi, K. ^{[1
]}

Narita, A. ^{[2
]}

Higuchi, M. ^{[3
]}

机构：

[1] Hiroshima Univ, Grad Sch Adv Sci, Hiroshima 7398530, Japan

[2] Akita Natl Coll Technol, Div Appl Math, Akita 0118511, Japan

[3] Shinshu Univ, Fac Sci, Dept Phys, Matsumoto, Nagano 3908621, Japan

来源：

PHYSICAL REVIEW A | 2008年 / 78卷 / 01期

关键词：

D O I：

10.1103/PhysRevA.78.012501

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

We present a density-functional scheme for calculating the orbital-dependent exchange-correlation potential using the virial theorem as a sum rule. In order to check the validity of this scheme, atomic-structure calculations only with the exchange potential are performed. The accuracy of this scheme is shown to be comparable to that of the optimized effective potential (OEP) method, while the computational workload is extremely reduced compared to the OEP method.

引用

页数：6

共 15 条

[1] Proposal for calculating the orbital-dependent exchange-correlation potential by means of the virial theorem
Kodera, Mitsuru
Higuchi, Katsuhiko
Narita, Akira
Higuchi, Masahiko
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 2007, 76 (05)
[2] Pseudopotentials from orbital-dependent exchange-correlation functionals
Hock, A
Engel, E
PHYSICAL REVIEW A, 1998, 58 (05): : 3578 - 3581
[3] Density-functional theory for systems with noncollinear spin: Orbital-dependent exchange-correlation functionals and their application to the Hubbard dimer
Ullrich, Carsten A.
PHYSICAL REVIEW B, 2018, 98 (03)
[4] Away from generalized gradient approximation: Orbital-dependent exchange-correlation functionals
Baerends, EJ
Gritsenko, OV
JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (06):
[5] Orbital-dependent functionals for the exchange-correlation energy: A third generation of density functionals
Engel, E
PRIMER IN DENSITY FUNCTIONAL THEORY, 2003, 620 : 56 - 122
[6] Adaptation of the projector-augmented-wave formalism to the treatment of orbital-dependent exchange-correlation functionals
Xu, Xiao
Holzwarth, N. A. W.
PHYSICAL REVIEW B, 2011, 84 (15)
[7] Variational collapse of the optimized effective potential method with an orbital-dependent exchange-correlation functional based on second order perturbation theory
Rohr, Daniel
Gritsenko, Oleg
Baerends, Evert Jan
CHEMICAL PHYSICS LETTERS, 2006, 432 (1-3) : 336 - 342
[8] Accurate orbital-dependent correlation and exchange-correlation potentials from non-iterative ab initio dft calculations
Grabowski, I
Lotrich, V
MOLECULAR PHYSICS, 2005, 103 (15-16) : 2085 - 2092
[9] Scheme for band-structure calculations using an orbital-dependent correlation energy functional
Yashara, H
Higuchi, M
PHYSICAL REVIEW B, 2001, 64 (23)
[10] Differential virial theorem for the fractional electron number: Derivative discontinuity of the Kohn-Sham exchange-correlation potential
Harbola, MK
PHYSICAL REVIEW A, 1998, 57 (06) : 4253 - 4256

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