Revised Thomas-Fermi Functional for Singular Potentials
ORAL
Abstract
Approximations to the non-interacting free energy density functional that include the Thomas-Fermi (TF) functional, or a local density approximation, lead to singular densities for singular external potentials (e.g. Coulomb). We address this limitation of the TF approximation by a formal map of the exact functional for a given external potential onto a fictitious TF functional for an effective external potential. The latter functional is found to be a ``regularized'' version of the external singular potential, tempered by convolution with the finite temperature Lindhard response function. The result is a Thomas-Fermi approximation but with the singularity removed. Applications at high and low temperatures are described, including comparison with the Parr-Ghosh cusp-condition procedure for a non-singular TF density at zero temperature.
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Authors
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James Dufty
University of Florida, Univ. Florida
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S.B. Trickey
Univ. Florida, Department of Physics \& Quantum Theory Project, Univ. of Florida, University of Florida, QTP, Depts. of Physics and Chemistry, University of Florida, Physics and QTP, Univ. Florida