Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
摘要
The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout the periodic table, including first-row and transition metal elements. The package also facilitates a first assessment of the pseudopotentials' transferability, either in semilocal or fully separable form, by means of simple tests carried out for the free atom. Various parameterizations of the local-density approximation and the generalized gradient approximation for exchange and correlation are implemented.
引用
@article{arxiv.cond-mat/9807418,
title = {Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory},
author = {Martin Fuchs and Matthias Scheffler},
journal= {arXiv preprint arXiv:cond-mat/9807418},
year = {2009}
}
备注
44 pages, 5 Postscript figures, epsfig, elsart, psfrag, submitted to Comput. Phys. Commun. Other related publications can be found at http://www.rz-berlin.mpg.de/th/paper.html