Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 8, Issue 9, Pages 3097-3107Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct3003892
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Funding
- Netherlands Organization for Scientific Research (NWO) through a Vidi grant
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We discuss energy densities in the strong-interaction limit of density functional theory, deriving an exact expression within the definition (gauge) of the electrostatic potential of the exchange-correlation hole. Exact results for small atoms and small model quantum dots (Hooke's atoms) are compared with available approximations defined in the same gauge. The idea of a local interpolation along the adiabatic connection is discussed, comparing the energy densities of the Kohn-Sham, the physical, and the strong-interacting systems. We also use our results to analyze the local version of the Lieb-Oxford bound, widely used in the construction of approximate exchange-correlation functionals.
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