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Density fitting for derivatives of Coulomb integrals in ab initio calculations using mixed Gaussian and plane‐wave basis
Author(s) -
Čársky Petr
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21930
Subject(s) - basis set , plane wave , gaussian , ab initio , basis (linear algebra) , coulomb , wave function , plane (geometry) , physics , basis function , scattering , gaussian orbital , quantum mechanics , electron , computational chemistry , chemistry , mathematics , density functional theory , geometry
Abstract This article presents an efficient way for evaluation of Coulomb integrals of the type ( k 1 (1) k 2 (1)| 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. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009