Reciprocity Theorems for Ab Initio Force Calculations
mtrl-th
2008-02-03 v1 材料科学
摘要
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.
引用
@article{arxiv.mtrl-th/9608005,
title = {Reciprocity Theorems for Ab Initio Force Calculations},
author = {C. Wei and Steven P. Lewis and E. J. Mele and Andrew M. Rappe},
journal= {arXiv preprint arXiv:mtrl-th/9608005},
year = {2008}
}
备注
LaTeX, 4 pages, 4 figures