Reciprocity Theorems for Ab Initio Force Calculations

1996/08/22 by C. Wei, Chao Wei, Steven P. Lewis +7
Chemistry · Physics and Astronomy · #Advanced Physical and Chemical Molecular Interactions #FOS: Physical sciences #History and advancements in chemistry #Materials Science (cond-mat.mtrl-sci) #Various Chemistry Research Topics #cond-mat.mtrl-sci #mtrl-th

paper · pdf · doi:10.48550/arxiv.mtrl-th/9608005

LaTeX, 4 pages, 4 figures

arxiv created 1996/08/22 · openalex publication_date 1996/08/22 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

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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