Ab initio pseudopotentials for orbital-free density functionals
Physical and Theoretical Chemistry Laboratory, Oxford University,
South Parks Road, Oxford OX1 3QZ, UK
Accepted: 17 November 1997
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.
PACS: 71.20.-b – Electron density of states and band structure of crystalline solids / 63.20.Dj – Phonon states and bands, normal modes, and phonon dispersion / 61.66.Bi – Elemental solids
© EDP Sciences, 1998