EXACT RELATIONS IN THE OPTIMIZED EFFECTIVE POTENTIAL METHOD EMPLOYING AN ARBITRARY EXC[(PSI-I-SIGMA)]

被引：51

作者：

KRIEGER, JB ^{[1
]}

LI, Y ^{[1
]}

IAFRATE, GJ ^{[1
]}

机构：

[1] USA,ELECTR TECHNOL & DEVICES LAB,FT MONMOUTH,NJ 07703

来源：

PHYSICS LETTERS A | 1990年 / 148卷 / 8-9期

关键词：

D O I：

10.1016/0375-9601(90)90501-E

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We show that the exact exchange-only Kohn-Sham spin polarized potential Vxσ satisfies a simple condition which leads to the generalizations of Koopman's and Janak's theorems, as well as a simple formula for the integer discontinuity in Vxσ. The generalization of these results for an arbitrary Exc[}ψiσ{] is presented. © 1990.

引用

页码：470 / 474

页数：5

共 21 条

[1] Aashamar K., 1978, Atomic Data and Nuclear Data Tables, V22, P443, DOI 10.1016/0092-640X(78)90019-0
[2] FISCHER CF, 1977, HARTREEFOCK METHOD A
[3] PROOF THAT DELTA-E-DELTA-NI=EPSILON-I IN DENSITY-FUNCTIONAL THEORY
JANAK, JF
[J]. PHYSICAL REVIEW B, 1978, 18 (12): : 7165 - 7168
[4] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS
KOHN, W
SHAM, LJ
[J]. PHYSICAL REVIEW, 1965, 140 (4A): : 1133 - &
[5] Krieger J. A., UNPUB
[6] DERIVATION AND APPLICATION OF AN ACCURATE KOHN-SHAM POTENTIAL WITH INTEGER DISCONTINUITY
KRIEGER, JB
LI, Y
IAFRATE, GJ
[J]. PHYSICS LETTERS A, 1990, 146 (05) : 256 - 260
[7] HELLMANN-FEYNMAN, VIRIAL, AND SCALING REQUISITES FOR THE EXACT UNIVERSAL DENSITY FUNCTIONALS - SHAPE OF THE CORRELATION POTENTIAL AND DIAMAGNETIC SUSCEPTIBILITY FOR ATOMS
LEVY, M
PERDEW, JP
[J]. PHYSICAL REVIEW A, 1985, 32 (04): : 2010 - 2021
[8] GROUND-STATE ENERGIES AND HIGHEST OCCUPIED EIGENVALUES OF ATOMS IN EXCHANGE-ONLY DENSITY-FUNCTIONAL THEORY
LI, Y
HARBOLA, MK
KRIEGER, JB
SAHNI, V
[J]. PHYSICAL REVIEW A, 1989, 40 (10): : 6084 - 6087
[9] TOWARDS A KOHN-SHAM POTENTIAL VIA THE OPTIMIZED EFFECTIVE-POTENTIAL METHOD
NORMAN, MR
KOELLING, DD
[J]. PHYSICAL REVIEW B, 1984, 30 (10): : 5530 - 5540
[10] SIMPLIFIED SELF-INTERACTION CORRECTION APPLIED TO THE ENERGY-BANDS OF NEON AND SODIUM-CHLORIDE
NORMAN, MR
PERDEW, JP
[J]. PHYSICAL REVIEW B, 1983, 28 (04): : 2135 - 2139

← 1 2 3 →