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

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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.

publication date

  • October 20, 2010