Temperature dependence of Thomas-Fermi errors

ORAL

Abstract

Finite temperature Thomas-Fermi theory, in addition to its success in systems dominated by classical behavior, can also form the basis for development of a finite temperature local density approximation and its leading corrections. It is therefore imperative that we fully understand its limitations and strengths. To this end, the temperature dependence of Thomas-Fermi errors in densities and integrated quantities for simple models is explored. Behavior of finite-temperature Thomas-Fermi theory in limiting cases will be discussed in the contexts of traditional DFT and its semiclassical foundations. Analysis of finite temperature Thomas-Fermi as a potential functional will be presented.

*Supported by DOE Grant No. NRF-2010-220-C00017 and NSF Grant No. CHE-0809859.

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Authors

  • Aurora Pribram-Jones

    • Department of Chemistry, University of California, Irvine

  • 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