AB-INITIO PSEUDOPOTENTIALS FOR ORBITAL-FREE DENSITY FUNCTIONALS

Authors
WATSON S JESSON BJ CARTER EA MADDEN PA
Citation
S. Watson et al., AB-INITIO PSEUDOPOTENTIALS FOR ORBITAL-FREE DENSITY FUNCTIONALS, Europhysics letters, 41(1), 1998, pp. 37-42
Citations number
30
Categorie Soggetti
Physics
Journal title
Europhysics letters → ACNP
ISSN journal
02955075
Volume
41
Issue
1
Year of publication
1998
Pages
37 - 42
Database
ISI
SICI code
0295-5075(1998)41:1<37:APFODF>2.0.ZU;2-W
Abstract
A method for producing pseudopotentials from first principles for use with orbital-free density functionals is presented. In several metalli c systems, the orbital-free approach reproduces the results of Kohn-Sh am calculations with non-local pseudopotentials with considerably less computational effort.