IMPROVED STATISTICAL EXCHANGE APPROXIMATION FOR INHOMOGENEOUS MANY-ELECTRON SYSTEMS

被引：252

作者：

HERMAN, F

VANDYKE, JP

ORTENBUR.IB

机构：

[1] Lockheed Palo Alto Research Laboratory, Palo Alto

[2] IBM Research Laboratory, San Jose

来源：

PHYSICAL REVIEW LETTERS | 1969年 / 22卷 / 16期

关键词：

D O I：

10.1103/PhysRevLett.22.807

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We have developed an improved exchange approximation for use in self-consistent atomic structure calculations and related problems. By adding an inhomogeneity correction to the Kohn-Sham-Gaspar exchange potential, we are able to obtain total energies for atoms that are consistently closer to the Hartree-Fock values than are those given by other recently proposed exchange potentials. © 1969 The American Physical Society.

引用

页码：807 / &

共 21 条

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[2] BERRONDO M, 1967, 198 QUANT CHEM GROUP
[3] STATISTICAL APPROXIMATION FOR EXCHANGE IN SELF-CONSISTENT-FIELD CALCULATIONS OF GROUND STATE OF NEUTRAL ARGON
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[5] HERMAN F, TO BE PUBLISHED
[6] Herman F., 1963, ATOMIC STRUCTURE CAL
[7] HERMAN F, 1968, METHODS COMPUTATIONA, V8, P193
[8] INHOMOGENEOUS ELECTRON-GAS
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[9] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS
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[J]. PHYSICAL REVIEW, 1965, 140 (4A): : 1133 - &
[10] SELF-CONSISTENT-FIELD DIRAC-SLATER WAVE FUNCTIONS FOR ATOMS AND IONS .I. COMPARISON WITH PREVIOUS CALCULATIONS
LIBERMAN, D
WABER, JT
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[J]. PHYSICAL REVIEW, 1965, 137 (1A): : A27 - &

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