Grid-free DFT implementation of local and gradient-corrected XC functionals

被引：11

作者：

Berghold, G ^{[1
]}

Hutter, J ^{[1
]}

Parrinello, M ^{[1
]}

机构：

[1] Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 1998年 / 99卷 / 05期

关键词：

grid-free; density functional theory; implementation;

D O I：

10.1007/s002140050344

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：

Following an approach to density functional theory calculations based on the matrix representation of operators, we implemented a scheme as an alternative to traditional grid-based methods. These techniques allow integrals over exchange-correlation operators to be evaluated through matrix manipulations. Both local and gradient-corrected functionals can be treated in a similar way. After deriving all the required expressions, selected examples with various functionals are given.

引用

页码：344 / 346

页数：3

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