English

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 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.

Keywords

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}
}
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