paper 150128072025

Published: 2015-07-09

Ensemble Formalism of the Orbital-free Density Functional Theory

Agnes Nagy

University of Debrecen, Hungary

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Proceedings of 2015 Photonics & Electromagnetics Research Symposium, Prague, July 6 - 9，Page(s)1913-1917

Abstract

Ensembles are constructed in the ground-state non-interacting density functional theory. The ensemble Euler equation is formulated as a one-particle Schrödinger-like equation for the square root of the ensemble density. The potential in this equation is the sum of the original Kohn-Sham potential plus the ensemble Pauli potential. The latter satisfies a first-order differential equation. The true electron density can be easily obtained from the ensemble electron density. The ensemble density or the ensemble non-interacting energy density or the ensemble angular momentum density provide a full description of a Coulomb system.

Citation

Agnes Nagy, "Ensemble Formalism of the Orbital-free Density Functional Theory," Proceedings of 2015 Photonics & Electromagnetics Research Symposium, Prague, July 6 - 9，Page(s)1913-1917

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