alexa Path-integral Monte Carlo simulation of the warm dense homogeneous electron gas.
Chemistry

Chemistry

Journal of Physical Chemistry & Biophysics

Author(s): Brown EW, Clark BK, DuBois JL, Ceperley DM

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Abstract We perform calculations of the 3D finite-temperature homogeneous electron gas in the warm-dense regime (r(s) ≡ (3/4πn)(1/3)a(0)(-1) = 1.0-40.0 and Θ ≡ T/T(F) = 0.0625-8.0) using restricted path-integral Monte Carlo simulations. Precise energies, pair correlation functions, and structure factors are obtained. For all densities, we find a significant discrepancy between the ground state parametrized local density approximation and our results around T(F). These results can be used as a benchmark for developing finite-temperature density functionals, as well as input for orbital-free density function theory formulations. This article was published in Phys Rev Lett and referenced in Journal of Physical Chemistry & Biophysics

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