KOHN-SHAM POTENTIALS AND WAVE-FUNCTIONS FROM ELECTRON-DENSITIES

被引：108

作者：

GORLING, A ^{[1
]}

机构：

[1] TULANE UNIV, QUANTUM THEORY GRP, NEW ORLEANS, LA 70118 USA

来源：

PHYSICAL REVIEW A | 1992年 / 46卷 / 07期

关键词：

D O I：

10.1103/PhysRevA.46.3753

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

A method is introduced that allows the determination of the Kohn-Sham effective potential and the corresponding Kohn-Sham orbitals belonging to an arbitrary electron density with boundary conditions of a bound and finite system. For atoms or molecules the exchange-correlation potential and the exchange-correlation energy can be obtained also. The procedure easily can be implemented using existing density-functional programs.

引用

页码：3753 / 3757

页数：5

共 17 条

[1] EXACT RESULTS FOR THE CHARGE AND SPIN-DENSITIES, EXCHANGE-CORRELATION POTENTIALS, AND DENSITY-FUNCTIONAL EIGENVALUES
ALMBLADH, CO
VONBARTH, U
[J]. PHYSICAL REVIEW B, 1985, 31 (06): : 3231 - 3244
[2] DENSITY-FUNCTIONAL EXCHANGE-CORRELATION POTENTIALS AND ORBITAL EIGENVALUES FOR LIGHT-ATOMS
ALMBLADH, CO
PEDROZA, AC
[J]. PHYSICAL REVIEW A, 1984, 29 (05): : 2322 - 2330
[3] EFFECTIVE POTENTIALS IN DENSITY-FUNCTIONAL THEORY
ARYASETIAWAN, F
STOTT, MJ
[J]. PHYSICAL REVIEW B, 1988, 38 (05): : 2974 - 2987
[4] DENSITY FUNCTIONALS FOR THE ENERGY OF ELECTRONIC SYSTEMS - EXPLICIT VARIATIONAL CONSTRUCTION
CIOSLOWSKI, J
[J]. PHYSICAL REVIEW LETTERS, 1988, 60 (21) : 2141 - 2143
[5] DREIZLER RM, 1990, DENSITY FUNCTIONAL M
[6] DUNLAP BI, 1987, ADV CHEM PHYS, V69, P287
[7] INHOMOGENEOUS ELECTRON-GAS
RAJAGOPAL, AK
CALLAWAY, J
[J]. PHYSICAL REVIEW B, 1973, 7 (05) : 1912 - 1919
[8] CONSTRUCTION OF THE PAULI POTENTIAL, PAULI ENERGY, AND EFFECTIVE POTENTIAL FROM THE ELECTRON-DENSITY
HOLAS, A
MARCH, NH
[J]. PHYSICAL REVIEW A, 1991, 44 (09): : 5521 - 5536
[9] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS
KOHN, W
SHAM, LJ
[J]. PHYSICAL REVIEW, 1965, 140 (4A): : 1133 - &
[10] KRYACHKO ES, 1990, ENERGY DENSITY FUNCT, pCH7

← 1 2 →