HARTREE-FOCK METHOD POSED AS A DENSITY-FUNCTIONAL THEORY - APPLICATION TO THE BE ATOM

被引：30

作者：

HOLAS, A

MARCH, NH

TAKAHASHI, Y

ZHANG, C

机构：

[1] UNIV OXFORD, DEPT THEORET CHEM, OXFORD OX1 3UB, ENGLAND

[2] UNIV ALBERTA, INST THEORET PHYS, EDMONTON T6G 2J1, ALBERTA, CANADA

[3] UNIV WOLLONGONG, DEPT PHYS, WOLLONGONG, NSW 2500, AUSTRALIA

来源：

PHYSICAL REVIEW A | 1993年 / 48卷 / 04期

关键词：

D O I：

10.1103/PhysRevA.48.2708

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

The Hartree-Fock ground-state energy and electron density are first shown to be derivable from a local one-body effective potential v (r). As a nontrivial example, attention is then focused on the Be atom and isoelectronic atomic ions, the wave functions being written in terms of the density amplitude and phase. Some related general comments on the two-level one-dimensional system are included; kinetic-energy density is shown to be a local functional of electron density generated by the harmonic-oscillator potential.

引用

页码：2708 / 2715

页数：8

共 50 条

[1] Hybrid Hartree-Fock density-functional theory functionals: The adiabatic connection method
Baker, J
Muir, M
Andzelm, J
Scheiner, A
[J]. CHEMICAL APPLICATIONS OF DENSITY-FUNCTIONAL THEORY, 1996, 629 : 342 - 367
[2] The Hartree-Fock method and density-functional theory as applied to an infinite crystal and to a cyclic cluster
Évarestov, RA
Tupitsyn, II
[J]. PHYSICS OF THE SOLID STATE, 2002, 44 (09) : 1656 - 1670
[3] The hartree-fock method and density-functional theory as applied to an infinite crystal and to a cyclic cluster
R. A. Évarestov
I. I. Tupitsyn
[J]. Physics of the Solid State, 2002, 44 : 1656 - 1670
[4] A Comparison of Density-Functional Theory and Hartree-Fock Modeling of Organolithium Equilibria
Streitwieser, Andrew
Leong, Yew Hung
[J]. HELVETICA CHIMICA ACTA, 2012, 95 (10) : 1976 - 1984
[5] Physical interpretation of density-functional theory and of its representation of the Hartree-Fock and Hartree theories
Sahni, V
[J]. PHYSICAL REVIEW A, 1997, 55 (03): : 1846 - 1856
[6] Symmetry of the atomic electron density in Hartree, Hartree-Fock, and density-functional theories
Fertig, HA
Kohn, W
[J]. PHYSICAL REVIEW A, 2000, 62 (05): : 052511 - 052511
[7] Comparative Hartree-Fock and density-functional theory study of cubic and hexagonal diamond
Barnard, AS
Russo, SP
Snook, IK
[J]. PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES, 2002, 82 (17): : 1767 - 1776
[8] Comparative Hartree-Fock and density-functional theory study of cubic and hexagonal diamond
Barnard, A.S.
Russo, S.P.
Snook, I.K.
[J]. Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties, 2002, 82 (17): : 1767 - 1776
[9] Density-functional theory-based chemical reactivity indices in the Hartree-Fock method. I. Unrestricted Hartree-Fock method for a noninteger number of electrons
Balawender, R
Geerlings, P
[J]. JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (12):
[10] A NEW MIXING OF HARTREE-FOCK AND LOCAL DENSITY-FUNCTIONAL THEORIES
BECKE, AD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (02): : 1372 - 1377

← 1 2 3 4 5 →