Ensemble formalism of the orbital-free density functional theory

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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.

Original languageEnglish
Title of host publicationPIERS 2015 Prague - Progress In Electromagnetics Research Symposium, Proceedings
PublisherElectromagnetics Academy
Pages1913-1917
Number of pages5
ISBN (Electronic)9781934142301
Publication statusPublished - Jan 1 2015

Publication series

NameProgress in Electromagnetics Research Symposium
Volume2015-January
ISSN (Print)1559-9450
ISSN (Electronic)1931-7360

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ASJC Scopus subject areas

  • Electrical and Electronic Engineering
  • Electronic, Optical and Magnetic Materials

Cite this

Nagy (2015). Ensemble formalism of the orbital-free density functional theory. In PIERS 2015 Prague - Progress In Electromagnetics Research Symposium, Proceedings (pp. 1913-1917). (Progress in Electromagnetics Research Symposium; Vol. 2015-January). Electromagnetics Academy.