| Issue |
Europhys. Lett.
Volume 41, Number 1, January I 1998
|
|
|---|---|---|
| Page(s) | 37 - 42 | |
| Section | Condensed matter: electronic structure, electrical, magnetic and optical properties | |
| DOI | https://doi.org/10.1209/epl/i1998-00112-5 | |
| Published online | 01 September 2002 | |
Ab initio pseudopotentials for orbital-free density functionals
Physical and Theoretical Chemistry Laboratory, Oxford University,
South Parks Road, Oxford OX1 3QZ, UK
Received:
5
May
1997
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
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