Reciprocity Theorems for Ab Initio Force Calculations

C. Wei; Steven P. Lewis; E. J. Mele; Andrew M. Rappe

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Reciprocity Theorems for Ab Initio Force Calculations

C. Wei·Steven P. Lewis·E. J. Mele·Andrew M. Rappe

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Abstract

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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C. Wei, Steven P. Lewis, E. J. Mele, Andrew M. Rappe. 1996-08-22. Reciprocity Theorems for Ab Initio Force Calculations. https://arxiv.org/abs/mtrl-th/9608005

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