Two-band second moment model and an interatomic potential for caesium
Materials Science
2009-11-07 v1 Strongly Correlated Electrons
Abstract
A semi-empirical formalism is presented for deriving interatomic potentials for materials such as caesium or cerium which exhibit volume collapse phase transitions. It is based on the Finnis-Sinclair second moment tight binding approach, but incorporates two independent bands on each atom. The potential is cast in a form suitable for large-scale molecular dynamics, the computational cost being the evaluation of short ranged pair potentials. Parameters for a model potential for caesium are derived and tested.
Keywords
Cite
@article{arxiv.cond-mat/0212189,
title = {Two-band second moment model and an interatomic potential for caesium},
author = {Graeme J. Ackland and Stewart K. Reed},
journal= {arXiv preprint arXiv:cond-mat/0212189},
year = {2009}
}