Density functional theory in periodic systems using local Gaussian basis sets

被引：176

作者：

Towler, MD ^{[1
]}

Zupan, A ^{[1
]}

Causa, M ^{[1
]}

机构：

[1] JOZEF STEFAN INST, DEPT ENVIRONM SCI, LJUBLJANA 61111, SLOVENIA

来源：

COMPUTER PHYSICS COMMUNICATIONS | 1996年 / 98卷 / 1-2期

关键词：

D O I：

10.1016/0010-4655(96)00078-1

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

This paper describes a new implementation of density functional theory for periodic systems in a basis of local Gaussian functions, including a thorough discussion of the various algorithms. The results of test calculations using this scheme are reported for some representative crystalline solids, with particular emphasis placed on the influence of the various computational parameters used to control the accuracy of the numerical integration of the exchange-correlation potential.

引用

页码：181 / 205

页数：25

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