Theory and Applications of Molecular Dynamics and Density Functional TheoryNo Access

EXCHANGE-CORRELATION FUNCTIONALS FROM THE IDENTICAL-PARTICLE ORNSTEIN-ZERNIKE EQUATION: BASIC FORMULATION AND NUMERICAL ALGORITHMS

ROGELIO CUEVAS-SAAVEDRA

Department of Chemistry; McMaster University, Hamilton, Ontario, Canada L8S 4M1, Canada

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and

PAUL W. AYERS

Department of Chemistry; McMaster University, Hamilton, Ontario, Canada L8S 4M1, Canada

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https://doi.org/10.1142/S0217979210057250Cited by:7 (Source: Crossref)

Abstract

We adapt the classical Ornstein-Zernike equation for the direct correlation function of classical theory of liquids in order to obtain a model for the exchange-correlation hole based on the electronic direct correlation function. Because we explicitly account for the identical-particle nature of electrons, our result recovers the normalization of the exchange-correlation hole. In addition, the modified direct correlation function is shorted-ranged compared to the classical formula. Functionals based on hole models require six-dimensional integration of a singular integrand to evaluate the exchange-correlation energy, and we present several strategies for efficiently evaluating the exchange-correlation integral in a numerically stable way.

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