Semiclassical approach to the exchange energy from potential functional theory

ORAL

Abstract

Although Kohn-Sham (KS) density functional theory is being successfully and ever increasingly applied for computing the electronic structure of matter, there is a lack of a systematic procedure for deriving reliable approximations for its main ingredient -- the exchange-correlation (XC) energy functional. Potential functional theory[1,2,3] is an alternative approach that may provide a solution to this long-standing problem. In our line of research we had only considered potential functional approximations to the KS kinetic energy[4,5] so far. In this work, we (i) propose approximating the XC energy straight as a functional of the KS potential and (ii) derive a highly accurate potential functional approximation to the exchange energy for the simplest relevant model system using semiclassical techniques[6]. [1] W. Yang, P. W. Ayers, and Q. Wu, Phys. Rev. Lett. 92, 146404 (2004). [2] A. Cangi, D. Lee, P. Elliott, K. Burke, and E.K.U. Gross, Phys. Rev. Lett. 106, 236404 (2011). [3] A. Cangi, E.K.U. Gross, K. Burke, Phys. Rev. A (2013), accepted. [4] P. Elliott, D. Lee, A. Cangi, and K. Burke, Phys. Rev. Lett. 100, 256406 (2008). [5] A. Cangi, D. Lee, P. Elliott, and K. Burke, Phys. Rev. B 81, 235128 (2010). [6] A. Cangi, P. Elliott, S. Pittalis, E.K.U. Gross, K. Burke, submitted.

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Authors

  • Attila Cangi

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

  • Peter Elliott

    Max Planck Institute of Microstructure Physics, Weinberg 2, 06120 Halle (Germany), Max-Planck Institute for Microstructure Physics, Max Planck Institute for Microstructure Physics

  • Stefano Pittalis

    CNR-NANO S3, Via Campi 213A, I-41125 Modena, Italy

  • E.K.U. Gross

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

  • Kieron Burke

    Department of Chemistry, University of California, Irvine, Department of Chemistry, University of California, Irvine, CA 92697, University of California - Irvine, Department of Chemistry, University of California, Irvine, California 92697 USA, Department of Chemistry, University of California Irvine, Department of Physics and of Chemistry, University of California, Irvine, California 92697 USA