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Communication: Explicit construction of functional derivatives in potential-driven density-functional theory.
MedLine Citation:
PMID:  20849155     Owner:  NLM     Status:  PubMed-not-MEDLINE    
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.
Alex P Gaiduk; Viktor N Staroverov
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  133     ISSN:  1089-7690     ISO Abbreviation:  J Chem Phys     Publication Date:  2010 Sep 
Date Detail:
Created Date:  2010-09-20     Completed Date:  2011-01-04     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  101104     Citation Subset:  -    
Department of Chemistry, The University of Western Ontario, London, Ontario N6A 5B7, Canada.
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