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

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