IncDFT: Improving the efficiency of density functional theory using some old tricks

被引：13

作者：

Brown, ST ^{[1
]}

Kong, J ^{[1
]}

机构：

[1] Q Chem Inc, Pittsburgh, PA 15213 USA

来源：

CHEMICAL PHYSICS LETTERS | 2005年 / 408卷 / 4-6期

基金：

美国国家卫生研究院;

关键词：

D O I：

10.1016/j.cplett.2005.04.050

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：

Presented in this Letter is the IncDFT method, which utilizes the difference density to compute the DFT numerical integration, and is formulated so that the problem of using non-linear functionals is circumvented and proper mathematic consistency is maintained. As convergence is approached, an increasing amount of values associated with the numerical quadrature can be neglected. The IncDFT method has been implemented with a variable threshold in Q-Chem 2.1, and yields up to 45% savings in the time needed for the integration procedure with negligible loss in accuracy. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：395 / 402

页数：8

共 24 条

[1] PRINCIPLES FOR A DIRECT SCF APPROACH TO LCAO-MO ABINITIO CALCULATIONS [J].