Towards a semiclassical theory of electronic structure

ORAL

Abstract

Modern density functional theory (DFT) -formulated in the context of the Kohn-Sham scheme- evolved from ``old'' Thomas-Fermi theory to an accurate theory for predicting various properties of molecules and solids. We discuss the interrelation of semiclassical physics[1] with the fundamental gradient approximation, which is the basis of all functional construction. We speculate that applying semiclassical methods in the context of a DFT-like theory is a path towards more accurate and efficient approximations to electronic properties of condensed systems.[2]\newline \newline [1] M. V. Berry and K. E. Mount, Reports of Progress in Physics 35, 315 (1972). \newline [2] P. Elliott, D. Lee, A. Cangi, and K. Burke, Phys. Rev. Lett. 100, 256406 (2008).

*National Science Foundation, CHE-0809859

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Authors

  • Attila Cangi

    • University of California, Irvine
    • Department of Chemistry, University of California, Irvine

  • Donghyung Lee

    • University of California, Irvine
    • Department of Chemistry, University of California, Irvine
    • Department of chemistry, University of California, Irvine

  • Peter Elliott

    • University of California, Irvine
    • Department of Physics, University of California, Irvine
    • Department of physics, University of California, Irvine

  • Kieron Burke

    • University of California, Irvine
    • Department of Chemistry - UC-Irvine
    • University of California, Irvine, CA 92697, USA
    • Department of Chemistry, University of California, Irvine
    • Department of chemistry and physics, University of California, Irvine