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

2013/10/30 by E. Räsänen, A. Odriazola, Rasanen, E. +5
Chemical Engineering · Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Catalysis and Oxidation Reactions #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Inorganic Fluorides and Related Compounds #Mesoscale and Nanoscale Physics (cond-mat.mes-hall)

paper · pdf · doi:10.48550/arxiv.1310.8113

openalex publication_date 2013/10/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

Abstract

Employing a local formula for the electron-electron interaction energy, we derive a self-consistent approximation for the total energy of a general N-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 electrons show that reasonable total energies can be obtained with almost a negligible computational cost. The results are also consistent in the important large-N limit.

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