Transferable relativistic Dirac-Slater pseudopotentials

Citation
I. Grinberg et al., Transferable relativistic Dirac-Slater pseudopotentials, PHYS REV B, 62(4), 2000, pp. 2311-2314
Citations number
17
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICAL REVIEW B
ISSN journal
01631829 → ACNP
Volume
62
Issue
4
Year of publication
2000
Pages
2311 - 2314
Database
ISI
SICI code
0163-1829(20000715)62:4<2311:TRDP>2.0.ZU;2-R
Abstract
We present a method for constructing a scalar-relativistic pseudopotential that provides exact agreement with relativistic Dirac-Slater all-electron e igenvalues 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 transferability of th e resulting pseudopotential and presents a better starting point for the de signed nonlocal pseudopotential approach [Phys. Rev. B 59, 12471 (1999)]. W e present calculations for the gold atom as an example of this approach.