Gaussian and plane-wave mixed density fitting for periodic systems

被引：69

作者：

Sun, Qiming ^{[1
]}

Berkelbach, Timothy C. ^{[2
,3
]}

McClain, James D. ^{[1
]}

Chan, Garnet Kin-Lic ^{[1
]}

机构：

[1] CALTECH, Div Chem & Chem Engn, Pasadena, CA 91125 USA

[2] Univ Chicago, Dept Chem, 5735 S Ellis Ave, Chicago, IL 60637 USA

[3] Univ Chicago, James Franck Inst, 5640 S Ellis Ave, Chicago, IL 60637 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2017年 / 147卷 / 16期

基金：

美国国家科学基金会;

关键词：

ELECTRONIC-STRUCTURE CALCULATIONS; INITIO MOLECULAR-DYNAMICS; TRANSFORM COULOMB METHOD; AUXILIARY BASIS-SETS; FUNCTIONAL CALCULATIONS; APPROXIMATIONS; EFFICIENT; INTEGRALS; ENERGY; PSEUDOPOTENTIALS;

D O I：

10.1063/1.4998644

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：

We introduce a mixed density fitting scheme that uses both a Gaussian and a plane-wave fitting basis to accurately evaluate electron repulsion integrals in crystalline systems. We use this scheme to enable efficient all-electron Gaussian based periodic density functional and Hartree-Fock calculations. Published by AIP Publishing.

引用

页数：8

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