Computationally simple, analytic, closed form solution of the Coulomb self-interaction problem in Kohn Sham density functional theory

Journal Article · Sun Jan 01 00:00:00 EST 2012 · Solid State Communications

DOI:https://doi.org/10.1016/j.ssc.2012.01.048· OSTI ID:1039971

Gonis, Antonios ^[1]; Daene, Markus W ^[1]; Nicholson, Don M ^[1]; Stocks, George Malcolm ^[1]

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1. ORNL

We have developed and tested in terms of atomic calculations an exact, analytic and computationally simple procedure for determining the functional derivative of the exchange energy with respect to the density in the implementation of the Kohn Sham formulation of density functional theory (KS-DFT), providing an analytic, closed-form solution of the self-interaction problem in KS-DFT. We demonstrate the efficacy of our method through ground-state calculations of the exchange potential and energy for atomic He and Be atoms, and comparisons with experiment and the results obtained within the optimized effective potential (OEP) method.

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE Office of Science (SC)
• DOE Contract Number: DE-AC05-00OR22725
• OSTI ID: 1039971
• Journal Information: Solid State Communications, Vol. 152, Issue 9; ISSN 0038-1098
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ATOMS
BERYLLIUM
CALCULATION METHODS
DENSITY FUNCTIONAL METHOD
ENERGY DENSITY
EXCHANGE INTERACTIONS
HELIUM
IMPLEMENTATION
POTENTIALS