Curvilinear coordinates for full-core atoms
材料科学
2007-05-23 v2
摘要
Curvilinear coordinates, first introduced by F. Gygi for valence-only electronic systems within the local-density functional theory, can be used to describe both core and valence electrons in electronic-structure calculations. A simple and quite general coordinate transformation results in a large, yet affordable plane-wave energy cutoff for full-core systems (e.g., about 120 Ryd for carbon or silicon) within the local-density functional theory, and in a reduced correlation time for full-core variational Monte Carlo calculations. Numerical tests for isolated Li, C, and Si atoms are presented.
引用
@article{arxiv.cond-mat/9801087,
title = {Curvilinear coordinates for full-core atoms},
author = {A. Putrino and G. B. Bachelet},
journal= {arXiv preprint arXiv:cond-mat/9801087},
year = {2007}
}
备注
14 pages, 8 Postscript figures; acknowledgements and two refs. added