Self-consistent energy approximation for orbital-free density-functional theory

preprint2013arXivOpen access

Abstract

Employing a local formula for the electron-electron interaction energy, we derive a self-consistent approximation for the total energy of a general NN-electron system. Our scheme works as a local variant of the Thomas-Fermi approximation and yields the total energy and density as a function of the external potential, the number of electrons, and the chemical potential determined upon normalization. Our tests for Hooke's atoms, jellium, and model atoms up to ∼1000\sim 1000 electrons show that reasonable total energies can be obtained with almost a negligible computational cost. The results are also consistent in the important large-NN limit.

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