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Cubic‐grid Gaussian basis sets for electron scattering calculations. II. Matrix elements
Author(s) -
Čársky Petr,
Hrouda Vojtěch,
Michl Josef
Publication year - 1995
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.560530409
Subject(s) - basis (linear algebra) , basis function , gaussian , matrix (chemical analysis) , basis set , scattering , grid , computation , inelastic scattering , physics , statistical physics , spherical harmonics , computational physics , quantum mechanics , mathematics , chemistry , algorithm , geometry , density functional theory , chromatography
In this article, we report an efficient computational procedure for electron scattering matrix elements in the previously developed cubic‐grid Gaussian basis sets. The Green function matrix elements derived for the cubic‐grid basis set are simpler and easier to calculate than are those available in the literature for conventional Gaussian basis sets. Special features of the cubic‐grid basis sets may also be exploited for a very efficient computation of Coulomb and exchange integrals. Inelastic scattering amplitudes for vibrational excitations may be efficiently calcualted in the harmonic approximation by numerical differention of the T ‐matrix elements. © 1995 John Wiley & Sons, Inc.