Individual Correlations in Ensemble Density Functional Theory: State- and Density-Driven Decompositions without Additional Kohn-Sham Systems

Emmanuel Fromager
Phys. Rev. Lett. 124, 243001 – Published 19 June 2020
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Abstract

Gould and Pittalis [Phys. Rev. Lett. 123, 016401 (2019) recently revealed a density-driven (DD) correlation energy that is specific to many-electron ensembles and must be accounted for by approximations. We derive in this Letter a general and simpler expression in terms of the ensemble weights, the ensemble Kohn-Sham (KS) orbitals, and their linear response to variations in the ensemble weights. As no additional state-driven KS systems are needed, its evaluation is greatly simplified. We confirm the importance of DD effects and introduce a direct and promising route to approximations.

  • Received 28 January 2020
  • Accepted 1 June 2020

DOI:https://doi.org/10.1103/PhysRevLett.124.243001

© 2020 American Physical Society

Physics Subject Headings (PhySH)

Atomic, Molecular & Optical

Authors & Affiliations

Emmanuel Fromager

  • Laboratoire de Chimie Quantique, Institut de Chimie, CNRS, Université de Strasbourg, 4 rue Blaise Pascal, 67000 Strasbourg, France

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Issue

Vol. 124, Iss. 24 — 19 June 2020

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