Exact treatment of exchange in Kohn-Sham band-structure schemes

被引：80

作者：

Gorling, A

机构：

[1] Lehrstuhl für Theoretische Chemie, Technische Universität München

来源：

PHYSICAL REVIEW B | 1996年 / 53卷 / 11期

关键词：

D O I：

10.1103/PhysRevB.53.7024

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A Kohn-Sham (KS) scheme for solids treating exchange exactly is introduced. The scheme emerges from a recently introduced exact formal KS procedure [A. Gorling and M. Levy, Phys. Rev. A 50, 196 (1994)]. The exact density-functional exchange potential is obtained in terms of its Fourier components. The method can easily be implemented on the basis of existing Hartree-Fock schemes for solids employing plane waves as basis sets.

引用

页码：7024 / 7029

页数：6

共 23 条

[11] KOHN-SHAM POTENTIALS AND WAVE-FUNCTIONS FROM ELECTRON-DENSITIES
GORLING, A
[J]. PHYSICAL REVIEW A, 1992, 46 (07): : 3753 - 3757
[12] GORLING A, UNPUB
[13] SELF-CONSISTENT HARTREE-FOCK AND SCREENED-EXCHANGE CALCULATIONS IN SOLIDS - APPLICATION TO SILICON
GYGI, F
BALDERESCHI, A
[J]. PHYSICAL REVIEW B, 1986, 34 (06): : 4405 - 4408
[14] ABINITIO STATIC DIELECTRIC MATRICES FROM THE DENSITY-FUNCTIONAL APPROACH .1. FORMULATION AND APPLICATION TO SEMICONDUCTORS AND INSULATORS
HYBERTSEN, MS
LOUIE, SG
[J]. PHYSICAL REVIEW B, 1987, 35 (11): : 5585 - 5601
[15] THE DENSITY FUNCTIONAL FORMALISM, ITS APPLICATIONS AND PROSPECTS
JONES, RO
GUNNARSSON, O
[J]. REVIEWS OF MODERN PHYSICS, 1989, 61 (03) : 689 - 746
[16] CONSTRUCTION AND APPLICATION OF AN ACCURATE LOCAL SPIN-POLARIZED KOHN-SHAM POTENTIAL WITH INTEGER DISCONTINUITY - EXCHANGE-ONLY THEORY
KRIEGER, JB
YAN, L
IAFRATE, GJ
[J]. PHYSICAL REVIEW A, 1992, 45 (01): : 101 - 126
[17] LI Y, 1995, NATO ADV STUDY I S B, V337
[18] LIN Y, 1993, PHYS REV A, V47, P165
[19] Parr R.G., 1989, Density-Functional Theory of Atoms and Molecules
[20] Generalized Kohn-Sham schemes and the band-gap problem
Seidl, A
Gorling, A
Vogl, P
Majewski, JA
Levy, M
[J]. PHYSICAL REVIEW B, 1996, 53 (07): : 3764 - 3774

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