Electrostatic Decoupling of Periodic Images of Plane-Wave-Expanded Densities and Derived Atomic Point Charges

Copyright © (1995) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics

The density of a molecule expanded in plane waves is decoupled from its periodic images using a fit to atom-centered Gaussians, which reproduces the long-range electrostatic potential of the original density. The interaction energy between the cluster and its periodic images is calculated by an Ewald summation. The method has been applied to self-consistent {\it ab initio} molecular dynamics calculations of charged and polar molecules. An atomic point charge model of the charge density is obtained, which can be used for classical molecular dynamics models and to couple classical and quantum mechanical simulations.

By: P. E. Bloechl

Published in: Journal of Chemical Physics, volume 103, (no 17), pages 7422-8 in 1995

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