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Norm-conserving pseudopotentials in the exact-exchange Kohn-Sham formalism

Content Provider	Scilit
Author	Moukara, M. Städele, M. Majewski, J. A. Vogl, P. Görling, A.
Copyright Year	2000
Description	Journal: Journal of Physics: Condensed Matter We present a rigorous approach for constructing norm-conserving pseudopotentials within the exact-exchange (EXX) Kohn-Sham density functional formalism. The approach is based on the relativistic EXX scheme within the framework of the optimized potential method. We derive an integral equation that yields the exact local Kohn-Sham exchange potential due to valence electrons. This valence exchange potential is used for constructing ionic pseudopotentials and replaces the standard procedure of unscreening atomic pseudopotentials that is shown to be not applicable in the EXX formalism. The EXX pseudopotentials excellently reproduce the experimental atomic ionization energies and they show a better transferability than the standard pseudopotentials based on the local density approximation (LDA). The relativistic EXX pseudopotentials are shown to lead to the correct ordering of conduction band minima in diamond-structure Ge and reduce the LDA errors in the energetic positions of d bands in solids.
Related Links	http://iopscience.iop.org/article/10.1088/0953-8984/12/30/309/pdf
Ending Page	6798
Page Count	16
Starting Page	6783
ISSN	09538984
e-ISSN	1361648X
DOI	10.1088/0953-8984/12/30/309
Journal	Journal of Physics: Condensed Matter
Issue Number	30
Volume Number	12
Language	English
Publisher	IOP Publishing
Publisher Date	2000-07-11
Access Restriction	Open
Subject Keyword	Journal: Journal of Physics: Condensed Matter Applied Physics Kohn Sham Local Density Approximation Integral Equation
Content Type	Text
Resource Type	Article
Subject	Condensed Matter Physics Materials Science

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