Reciprocity Theorems for Ab Initio Force Calculations

Details Reciprocity Theorems for Ab Initio Force Calculations Reciprocity Theorems for Ab Initio Force Calculations

1996-08-22

arxiv.org/abs/mtrl-th/9608005v1

Physics

Condensed Matter

Materials Science

LaTeX, 4 pages, 4 figures

Scientific paper

We present a method for calculating ab initio interatomic forces which scales quadratically with the size of the system and provides a physically transparent representation of the force in terms of the spatial variation of the electronic charge density. The method is based on a reciprocity theorem for evaluating an effective potential acting on a charged ion in the core of each atom. We illustrate the method with calculations for diatomic molecules.

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