NUMERICAL-INTEGRATION FOR POLYATOMIC SYSTEMS

被引：448

作者：

VELDE, GT

BAERENDS, EJ

机构：

[1] Afdeling Theoretische Chemie, Scheikundig Laboratorium, Vrije Universiteit, De Boelelaan 1083, 1081 HV, Amsterdam, Netherlands

来源：

JOURNAL OF COMPUTATIONAL PHYSICS | 1992年 / 99卷 / 01期

关键词：

D O I：

10.1016/0021-9991(92)90277-6

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

A numerical integration package is presented for three-dimensional integrals occurring in electronic structure calculations, applicable to all polyatomic systems with periodicity in 0 (molecules), 1 (chains), 2 (slabs), or 3 dimensions (crystals). The scheme is cellular in nature, based on Gaussian product formulas and it makes use of the geometrical symmetry. Convergence of accuracy with the number of points is rapid and use of the program has been made easy.

引用

页码：84 / 98

页数：15

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