Self-consistent energy approximation for orbital-free density-functional theory
Chemical Physics
2013-10-31 v1 Mesoscale and Nanoscale Physics
Abstract
Employing a local formula for the electron-electron interaction energy, we derive a self-consistent approximation for the total energy of a general -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 electrons show that reasonable total energies can be obtained with almost a negligible computational cost. The results are also consistent in the important large- limit.
Cite
@article{arxiv.1310.8113,
title = {Self-consistent energy approximation for orbital-free density-functional theory},
author = {E. Rasanen and A. Odriazola and I. Makkonen and A. Harju},
journal= {arXiv preprint arXiv:1310.8113},
year = {2013}
}