| Communication: Explicit construction of functional derivatives in potential-driven density-functional theory. | |
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MedLine Citation:
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PMID: 20849155 Owner: NLM Status: PubMed-not-MEDLINE |
Abstract/OtherAbstract:
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We propose a method for imposing an important exact constraint on model Kohn-Sham potentials, namely, the requirement that they be functional derivatives of functionals of the electron density ρ. In particular, we show that if a model potential v(r) involves no ingredients other than ρ, ∇ρ, and ∇(2)ρ, then the necessary and sufficient condition for v(r) to be a functional derivative is ∂v/∂∇ρ=∇(∂v/∂∇(2)ρ). Integrability conditions of this type can be used to construct functional derivatives without knowing their parent functionals. This opens up possibilities for developing model exchange-correlation potentials that do not lead to unphysical effects common to existing approximations. Application of the technique is illustrated with examples. |
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Authors:
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Alex P Gaiduk; Viktor N Staroverov |
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Publication Detail:
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Type: Journal Article |
Journal Detail:
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Title: The Journal of chemical physics Volume: 133 ISSN: 1089-7690 ISO Abbreviation: J Chem Phys Publication Date: 2010 Sep |
Date Detail:
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Created Date: 2010-09-20 Completed Date: 2011-01-04 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: 101104 Citation Subset: - |
Affiliation:
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Department of Chemistry, The University of Western Ontario, London, Ontario N6A 5B7, Canada. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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