Cubic-grid Gaussian basis sets for electron scattering calculations. II. Matrix elements |
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Authors: | Petr rsky Vojtch Hrouda Josef Michl |
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Institution: | Petr Čársky,Vojtěch Hrouda,Josef Michl |
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Abstract: | 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. |
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