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arXiv · 1306.1863

Exchange-correlation energy for the 3D homogeneous electron gas at arbitrary temperature

Ethan W. Brown·Jonathan L. DuBois·Markus Holzmann·David M. Ceperley
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Abstract

We fit finite-temperature path integral Monte Carlo calculations of the exchange-correlation energy of the 3D finite-temperature homogeneous electron gas in the warm-dense regime (r_{s} = (3/4πn)^{1/3} a_{B}^{-1} < 40 and Θ= T/T_{F} > 0.0625). In doing so, we construct a Padé approximant which collapses to Debye-Hückel theory in the high-temperature, low-density limit. Likewise, the zero-temperature limit matches the numerical results of ground-state quantum Monte Carlo, as well as analytical results in the high-density limit.

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Ethan W. Brown, Jonathan L. DuBois, Markus Holzmann, David M. Ceperley. 2013-08-08. Exchange-correlation energy for the 3D homogeneous electron gas at arbitrary temperature. https://doi.org/10.1103/physrevb.88.081102

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