| Self-interaction correction and the optimized effective potential. | |
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MedLine Citation:
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PMID: 18624473 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
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Self-interaction is one of the most substantial problems in present-day density functional theory. A widely used approach to overcome this problem is the self-interaction correction proposed by Perdew and Zunger. However, the thus given functional not only depends on the orbitals explicitly but is also variant under unitary transformation of the orbitals. In this manuscript, we present a generalized version of the optimized effective potential equation which is able to deal with both problems in one go. Calculations for molecules exemplify the approach. |
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Authors:
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T Körzdörfer; S Kümmel; M Mundt |
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Publication Detail:
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Type: Journal Article; Research Support, Non-U.S. Gov't |
Journal Detail:
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Title: The Journal of chemical physics Volume: 129 ISSN: 1089-7690 ISO Abbreviation: J Chem Phys Publication Date: 2008 Jul |
Date Detail:
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Created Date: 2008-07-15 Completed Date: 2008-09-26 Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 0375360 Medline TA: J Chem Phys Country: United States |
Other Details:
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Languages: eng Pagination: 014110 Citation Subset: IM |
Affiliation:
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Physics Institute, University of Bayreuth, D-95440 Bayreuth, Germany. thomas.koerzdoerfer@uni-bayreuth.de |
Export Citation:
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| MeSH Terms | |
Descriptor/Qualifier:
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Artifacts Electrons Quantum Theory* |
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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