Density fitting for derivatives of Coulomb integrals in ab initio calculations using mixed Gaussian and plane‐wave basis | Zendy

Čársky Petr | Zendy

Premium

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

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

This content is not available in your region!

Continue researching here.

Having issues? You can contact us here

Accelerating Research