Ab initio pseudopotentials for orbital-free density functionals

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1998 EDP Sciences
, , Citation S. Watson et al 1998 EPL 41 37 DOI 10.1209/epl/i1998-00112-5

0295-5075/41/1/37

Abstract

A method for producing pseudopotentials from first principles for use with orbital-free density functionals is presented. In several metallic systems, the orbital-free approach reproduces the results of Kohn-Sham calculations with non-local pseudopotentials with considerably less computational effort.

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10.1209/epl/i1998-00112-5