Total energy density as an interpretative tool
材料科学
2009-10-31 v1
摘要
We present an unambiguous formulation for the total energy density within density-functional theory. We propose that it be used as a tool for the interpretation of computed energy and electronic structure changes during structural transformations and chemical reactions, augmenting the present use of electron density changes and changes in the Kohn-Sham local density of states and Kohn-Sham energy density.
引用
@article{arxiv.cond-mat/9912202,
title = {Total energy density as an interpretative tool},
author = {Morrel H Cohen and Derek Frydel and Kieron Burke and Eberhard Engel},
journal= {arXiv preprint arXiv:cond-mat/9912202},
year = {2009}
}
备注
5 pages, 3 embedded figures, submitted to J. Chem. Phys