Exchange Energy Density Functionals that reproduce the Linear Response Function of the Free Electron Gas

ORAL

Abstract

We present several nonlocal exchange energy density functionals that reproduce the linear response function of the free electron gas. These nonlocal functionals are constructed following a similar procedure used previously for nonlocal kinetic energy density functionals by Chac\'{o}n-Alvarellos-Tarazona, Garc\'ia-Gonz\'{a}lez et al., Wang-Govind-Carter and Garc\'ia-Aldea-Alvarellos. The exchange response function is not known but we have used the approximate response function developed by Utsumi and Ichimaru, even we must remark that the same \emph{ansatz} can be used to reproduce any other response function with the same scaling properties. We have developed two families of new nonlocal functionals: one is constructed with a mathematical structure based on the LDA approximation -- the Dirac functional for the exchange - and for the second one the structure of the second order gradient expansion approximation is took as a model. The functionals are constructed is such a way that they can be used in localized systems (using real space calculations) and in extended systems (using the momentum space, and achieving a quasilinear scaling with the system size if a constant reference electron density is defined).

Authors

  • David Garc\'Ia-Aldea

    Dept. Fisica Fundamental. UNED

  • J.E. Alvarellos

    Dept. Fisica Fundamental. UNED