OPTIMAL MESHES FOR INTEGRALS IN REAL-SPACE AND RECIPROCAL-SPACE UNIT CELLS

被引：209

作者：

MORENO, J ^{[1
]}

SOLER, JM ^{[1
]}

机构：

[1] UNIV AUTONOMA MADRID,DEPT FIS MAT CONDENSADA,E-28049 MADRID,SPAIN

来源：

PHYSICAL REVIEW B | 1992年 / 45卷 / 24期

关键词：

D O I：

10.1103/PhysRevB.45.13891

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present a detailed method to construct uniform meshes for fast Fourier transforms in electronic-structure calculations. We show that a drastic reduction in the mesh size can be frequently achieved by using an unconventional set of primitive lattice vectors. The same method can be applied also to obtain optimum sets of special points for Brillouin-zone integrals, generalizing previous schemes.

引用

页码：13891 / 13898

页数：8

共 9 条

[1]

[Anonymous], 1988, NUMERICAL RECIPES AR

[2] MEAN-VALUE POINT IN BRILLOUIN ZONE [J].

BALDERESCHI, A .

PHYSICAL REVIEW B, 1973, 7 (12) :5212-5215

[3] UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY [J].

CAR, R ;

PARRINELLO, M .

PHYSICAL REVIEW LETTERS, 1985, 55 (22) :2471-2474

[4] SPECIAL POINTS IN BRILLOUIN ZONE [J].

CHADI, DJ ;

COHEN, ML .

PHYSICAL REVIEW B, 1973, 8 (12) :5747-5753

[5] ON ENERGY DIFFERENCES BETWEEN STRUCTURALLY DIFFERENT CRYSTALS [J].

DENTENEER, PJH ;

VANHAERINGEN, W .

SOLID STATE COMMUNICATIONS, 1986, 59 (12) :829-832

[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] BRILLOUIN-ZONE INTEGRATION BY FOURIER QUADRATURE - SPECIAL POINTS FOR SUPERLATTICE AND SUPERCELL CALCULATIONS [J].

FROYEN, S .

PHYSICAL REVIEW B, 1989, 39 (05) :3168-3172

[8]

KUROSCH AG, 1975, HIGHER ALGEBRA

[9]

MONKHORST HJ, 1976, PHYS REV B, V13, P5188, DOI [10.1103/PhysRevB.13.5188, 10.1103/PhysRevB.16.1746]

← 1 →