Fast calculation of electrostatics in crystals and large molecules

被引：925

作者：

Delley, B

机构：

[1] Paul Scherrer Institut Zurich, CH-8048 Zürich

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1996年 / 100卷 / 15期

关键词：

Calculations - Crystals - Electron energy levels - Electrostatics - Molecules - Physical chemistry;

D O I：

10.1021/jp952713n

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A method is presented for efficient calculation of the electrostatic potential due to the nuclei and the continuous electronic charge distribution in a crystal or a large molecule. Accuracy is under the control of a single tolerance parameter. The computational cost for the calculation of the static potential on the entire grid and for static energy evaluation scales asymptotically as O(N) with a favorable prefactor.

引用

页码：6107 / 6110

页数：4

共 10 条

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[10] 1994, DSOLID BIOSYM MSI

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