Back to Search Start Over

Efficient evaluation of Coulomb integrals in a mixed Gaussian and plane-wave basis using the density fitting and Cholesky decomposition.

Authors :
Cˇársky, Petr
Cˇurík, Roman
Varga, Sˇtefan
Source :
Journal of Chemical Physics; 3/21/2012, Vol. 136 Issue 11, p114105, 8p, 1 Diagram, 11 Graphs
Publication Year :
2012

Abstract

The objective of this paper is to show that the density fitting (resolution of the identity approximation) can also be applied to Coulomb integrals of the type (k1(1)k2(1)|g1(2)g2(2)), where k and g symbols refer to plane-wave functions and gaussians, respectively. We have shown how to achieve the accuracy of these integrals that is needed in wave-function MO and density functional theory-type calculations using mixed Gaussian and plane-wave basis sets. The crucial issues for achieving such a high accuracy are application of constraints for conservation of the number electrons and components of the dipole moment, optimization of the auxiliary basis set, and elimination of round-off errors in the matrix inversion. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00219606
Volume :
136
Issue :
11
Database :
Complementary Index
Journal :
Journal of Chemical Physics
Publication Type :
Academic Journal
Accession number :
73764267
Full Text :
https://doi.org/10.1063/1.3693411