Accurate crystal fields for embedded cluster calculations

被引：80

作者：

Klintenberg, M ^{[1
]}

Derenzo, SE ^{[1
]}

Weber, MJ ^{[1
]}

机构：

[1] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2000年 / 131卷 / 1-2期

基金：

美国国家卫生研究院;

关键词：

embedded cluster calculation; crystal field potential; Ewald potential;

D O I：

10.1016/S0010-4655(00)00071-0

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

Local electronic structure defects in ionic crystals is commonly modeled using embedded cluster calculations. In this context we describe how to embed the quantum cluster (QC) in an array of point charges. Specifically, the method calculates an array of point charges that reproduces the electrostatic potential of the infinite crystal within an accuracy usually < 1 mu V in the interior of the QC. (C) 2000 Published by Elsevier Science B.V. All rights reserved.

引用

页码：120 / 128

页数：9

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