Density Fitting for Derivatives of Coulomb Integrals in Ab Initio Calculations Using Mixed Gaussian and Plane-Wave Basis

被引：4

作者：

Carsky, Petr ^{[1
]}

机构：

[1] Acad Sci Czech Republic, Heyrovsky Inst Phys Chem, CR-18223 Prague 8, Czech Republic

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2009年 / 109卷 / 06期

关键词：

derivatives of Coulomb integrals; mixed Gaussian and plane-wave basis sets; electron scattering; vibrational electron energy loss spectra; computer time saving; AUXILIARY BASIS-SETS; APPROXIMATIONS;

D O I：

10.1002/qua.21930

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：

This article presents an efficient way for evaluation of Coulomb integrals of the type (k(1) (1)k(2) (1)vertical bar g(1) (2)g(2) (2)) and their derivatives with respect to nuclear coordinates by means of density fitting. Symbols k(1) and k(2) stand for plane-wave functions and g(1) and g(2) for gaussians. The study was undertaken with the objective to accelerate electronic structure and electron scattering calculations in which a mixed Gaussian and plane-wave basis set is used. (C) 2009 Wiley Periodicals, Inc. lot J Quantum Chem 109: 1237-1242, 2009

引用

页码：1237 / 1242

页数：6

共 48 条

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