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The angular dependence of the multipole–multipole interaction for energy transfer

✍ Scribed by Thomas Luxbacher; Harald P. Fritzer; James P. Riehl; Colin D. Flint

Publisher
Springer
Year
1999
Tongue
English
Weight
98 KB
Volume
103
Category
Article
ISSN
1432-2234

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The first use of the Gaussian very fast multipole method (GvFMM) for calculating the integral derivatives that arise in the Coulomb terms of density-functional theory (DFT) energy gradients is reported. Tests of the GvFMM gradient algorithm indicate that its accuracy, speed, and near-linear scaling