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
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页码：7024 / 7029
页数：6
相关论文
共 23 条
[1]   ENERGY GAPS AND COHESIVE ENERGY OF GE FROM THE OPTIMIZED EFFECTIVE POTENTIAL [J].
BYLANDER, DM ;
KLEINMAN, L .
PHYSICAL REVIEW LETTERS, 1995, 74 (18) :3660-3663
[2]   GOOD SEMICONDUCTOR BAND-GAPS WITH A MODIFIED LOCAL-DENSITY APPROXIMATION [J].
BYLANDER, DM ;
KLEINMAN, L .
PHYSICAL REVIEW B, 1990, 41 (11) :7868-7871
[3]  
CHELIKOWSKY JR, 1992, HDB SEMICONDUCTORS, V1
[4]  
DREIZLER RM, 1990, DENSITY FUNCTIONAL M
[5]   ACCURATE OPTIMIZED-POTENTIAL-MODEL SOLUTIONS FOR SPHERICAL SPIN-POLARIZED ATOMS - EVIDENCE FOR LIMITATIONS OF THE EXCHANGE-ONLY LOCAL SPIN-DENSITY AND GENERALIZED-GRADIENT APPROXIMATIONS [J].
ENGEL, E ;
VOSKO, SH .
PHYSICAL REVIEW A, 1993, 47 (04) :2800-2811
[6]   SPECIAL POINTS OF THE BRILLOUIN-ZONE AND THEIR USE IN THE SOLID-STATE THEORY [J].
EVARESTOV, RA ;
SMIRNOV, VP .
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 1983, 119 (01) :9-40
[7]  
FULDE P, 1991, ELECT CORRELATION MO
[8]  
GORLING A, 1995, INT J QUANTUM CHEM, P93
[9]   ENERGY DIFFERENCES BETWEEN KOHN-SHAM AND HARTREE-FOCK WAVE-FUNCTIONS YIELDING THE SAME ELECTRON-DENSITY [J].
GORLING, A ;
ERNZERHOF, M .
PHYSICAL REVIEW A, 1995, 51 (06) :4501-4513
[10]   EXACT KOHN-SHAM SCHEME BASED ON PERTURBATION-THEORY [J].
GORLING, A ;
LEVY, M .
PHYSICAL REVIEW A, 1994, 50 (01) :196-204
123