Transferable relativistic Dirac-Slater pseudopotentials
材料科学
2009-10-31 v1
摘要
We present a method for constructing a scalar-relativistic pseudopotential which provides exact agreement with relativistic Dirac-Slater all-electron eigenvalues at the reference configuration. All-electron wave functions are self-consistently computed in the valence region at the exact all-electron scalar relativistic eigenvalues. This method improves tr ansferability of the resulting pseudopotential and presents a better starting point for th e designed non-local pseudopotential approach {[Phys. Rev. B {\bf 59}, 12471 (1999)]}. We present calculations for the gold atom as an example of the new approach.
引用
@article{arxiv.cond-mat/9909406,
title = {Transferable relativistic Dirac-Slater pseudopotentials},
author = {Ilya Grinberg and Nicholas J. Ramer and Andrew M. Rappe},
journal= {arXiv preprint arXiv:cond-mat/9909406},
year = {2009}
}
备注
10 pages, 1 table, submitted to Physical Review B