Exact Conditions in Finite-Temperature Density-Functional Theory

S. Pittalis, C. R. Proetto, A. Floris, A. Sanna, C. Bersier, K. Burke, and E. K. U. Gross
Phys. Rev. Lett. 107, 163001 – Published 12 October 2011

Abstract

Density-functional theory (DFT) for electrons at finite temperature is increasingly important in condensed matter and chemistry. The exact conditions that have proven crucial in constraining and constructing accurate approximations for ground-state DFT are generalized to finite temperature, including the adiabatic connection formula. We discuss consequences for functional construction.

  • Received 9 March 2011

DOI:https://doi.org/10.1103/PhysRevLett.107.163001

© 2011 American Physical Society

Authors & Affiliations

S. Pittalis1,2,3,*, C. R. Proetto2,3,4,†, A. Floris2,3,‡, A. Sanna3,4, C. Bersier3,4, K. Burke5, and E. K. U. Gross3,4

  • 1Department of Physics and Astronomy, University of Missouri–Columbia, Columbia, Missouri 65211, USA
  • 2Institut für Theoretische Physik, Freie Universität Berlin, Arnimallee 14, D-14195 Berlin, Germany
  • 3European Theoretical Spectroscopy Facility (ETSF)
  • 4Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany
  • 5Department of Chemistry, University of California, Irvine, California 92697, USA

  • *pittaliss@missouri.edu
  • Present address: Centro Atómico Bariloche and Instituto Balseiro, 8400 S.C. de Bariloche, Río Negro, Argentina.
  • Present address: Department of Physics, King’s College London, London, Strand WC2R 2LS, United Kingdom.

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Issue

Vol. 107, Iss. 16 — 14 October 2011

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