CUBIC-GRID GAUSSIAN BASIS SETS FOR ELECTRON SCATTERING CALCULATIONS .2. MATRIX ELEMENTS

摘要

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 calculated in the harmonic approximation by numerical differentiation of the T-matrix elements. (C) 1995 John Wiley & Sons, Inc. [References: 8]