Electronic structure via potential functional approximations

ORAL

Abstract

The universal functional of Hohenberg and Kohn is given as a coupling-constant integral over the density as a functional of the potential [1]. Conditions are derived under which potential-functional approximations are variational. Construction via this method and imposition of these conditions are shown to greatly improve the accuracy of the non-interacting kinetic energy needed for orbital-free Kohn-Sham calculations. This result provides a direct route to a self-consistent, orbital-free theory for the electronic structure of matter within the Kohn-Sham framework. It solely requires an approximation to the non-interacting density as a functional of the potential, which, so far, has been derived for simple systems [2,3]. \\[4pt] [1] A. Cangi, D. Lee, P. Elliott, K. Burke, E. K. U. Gross, Phys. Rev. Lett. 106, 236404, (2011).\\[0pt] [2] A. Cangi, D. Lee, P. Elliott, K. Burke, Phys. Rev. B 81, 235128, (2010).\\[0pt] [3] P. Elliott, D. Lee, A. Cangi, K. Burke, Phys. Rev. Lett. 100, 256406, (2008).

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Authors

  • Attila Cangi

    • Max Planck Institute of Microstructure Physics, Weinberg 2, 06120 Halle (Saale), Germany

  • Donghyung Lee

    • Department of Chemistry, Rice University, 6100 Main Street, Houston, TX 77005-1892, USA

  • Peter Elliott

    • Hunter College, City University of New York
    • Department of Physics and Astronomy, Hunter College and the City University of New York, 695 Park Avenue, New York, New York 10065, USA

  • Kieron Burke

    • Departments of physics and chemistry, University of California, Irvine
    • University of California, Irvine
    • Department of Chemistry, University of California, 1102 Natural Sciences 2, Irvine, California 92697-2025, USA
    • Departments of Physics and Chemistry, University of California, Irvine

  • E.K.U. Gross

    • MPI Halle, Germany
    • Max-Planck-Institute, Weinberg 2, Halle (Saale), Germany
    • Max-Planck-Institut f\"ur Mikrostrukturphysik
    • Max-Planck-Institut f\"ur Mikrostrukturphysik Weinberg 2, D-06120 Halle, Germany
    • Max Planck Institute of Microstructure Physics
    • Max Planck Institute of Microstructure Physics, Weinberg 2, 06120 Halle (Saale), Germany
    • Max Planck Institute of Microstructure Physics, Weinberg 2, D - 06120 Halle, Germany