Effective local potentials for orbital-dependent density functionals

Practicality of the Kohn-Sham density functional scheme for orbital-dependent functionals hinges on the availability of an efficient procedure for constructing local exchange-correlation potentials in finite basis sets. We have shown recently that the optimized effective potential (OEP) method, comm...

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Bibliographic Details
Published in:The Journal of chemical physics 2006-08, Vol.125 (8), p.081104-081104-4
Main Authors: Staroverov, Viktor N., Scuseria, Gustavo E., Davidson, Ernest R.
Format: Article
Language:English
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Summary:Practicality of the Kohn-Sham density functional scheme for orbital-dependent functionals hinges on the availability of an efficient procedure for constructing local exchange-correlation potentials in finite basis sets. We have shown recently that the optimized effective potential (OEP) method, commonly used for this purpose, is not free from difficulties. Here we propose a robust alternative to OEPs, termed effective local potentials (ELPs), based on minimizing the variance of the difference between a given nonlocal potential and its desired local counterpart. The ELP method is applied to the exact-exchange-only problem and shown to be promising for overcoming troubles with OEPs.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.2345650