Construction of integrable model Kohn-Sham potentials by analysis of the structure of functional derivatives

Journal Article · Sat Jan 15 04:00:00 EST 2011 · Physical Review. A

DOI:https://doi.org/10.1103/PHYSREVA.83.012509· OSTI ID:21529069

Gaiduk, Alex P; Staroverov, Viktor N ^[1]

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1. Department of Chemistry, University of Western Ontario, London, Ontario N6A 5B7 (Canada)

A directly approximated exchange-correlation potential should, by construction, be a functional derivative of some density functional in order to avoid unphysical results. Using generalized gradient approximations (GGAs) as an example, we show that functional derivatives of explicit density functionals have a very rigid inner structure, the knowledge of which allows one to build the entire functional derivative from a small part. Based on this analysis, we develop a method for direct construction of integrable Kohn-Sham potentials. As an illustration, we transform the model potential of van Leeuwen and Baerends (which is not a functional derivative) into a semilocal exchange potential that has a parent GGA, yields accurate energies, and is free from the artifacts inherent in existing semilocal potential approximations.

• OSTI ID: 21529069
• Journal Information: Physical Review. A, Journal Name: Physical Review. A Journal Issue: 1 Vol. 83; ISSN 1050-2947; ISSN PLRAAN
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
97 MATHEMATICS AND COMPUTING
APPROXIMATIONS
CALCULATION METHODS
CORRELATIONS
DENSITY FUNCTIONAL METHOD
INTEGRAL CALCULUS
MATHEMATICS
POTENTIALS
VARIATIONAL METHODS