Adiabatic Connection and Virial Theorem for Ensemble Density Functional Theory

ORAL

Abstract

Ensemble density functional theory (DFT) establishes a natural framework for thermal DFT and provides excited state information inaccessible through other DFT methods. However, development of better exchange-correlation approximations is needed for this theory to be of practical use [1]. In this talk, the adiabatic connection [2] and virial theorem for ensemble DFT will be presented. In particular, their relation to exact ensemble DFT calculations, dependence on ensemble weights, and a new method for extracting exact ensemble exchange-correlation potentials will be explored. [1] Gidopoulos, N. I. and Papaconstantinou, P. G. and Gross, E. K. U. {\it Phys. Rev. Lett.}, {\bf 88}, 033003 (2002). [2] Nagy, A. {\it Int. J. Quant. Chem.}, {\bf 56}, 225 -- 228 (1995).

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Authors

  • Aurora Pribram-Jones

    • University of California, Irvine
    • Department of Chemistry, University of California, Irvine, CA 92697
    • University of California - Irvine

  • Zeng-hui Yang

    • Department of Physics and Astronomy, University of Missouri, Columbia, MO 65211

  • Carsten Ullrich

    • Department of Physics and Astronomy, University of Missouri, Columbia, MO 65211

  • Richard Needs

    • Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, Cambridge CB3 0HE, United Kingdom

  • Kieron Burke

    • Departments of Physics and Chemistry, University of California, Irvine, CA 92697