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arxiv: 1211.6130 · v2 · pith:YJIB6F4Jnew · submitted 2012-11-26 · ❄️ cond-mat.str-el · cond-mat.other

Path Integral Monte Carlo Simulation of the Warm-Dense Homogeneous Electron Gas

classification ❄️ cond-mat.str-el cond-mat.other
keywords carloelectronequivhomogeneousintegralmontepathresults
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We perform calculations of the {3D} finite-temperature homogeneous electron gas (HEG) in the warm-dense regime ({r_{s} \equiv (3/4\pi n)^{1/3}a_{B}^{- 1} = 1.0- 40.0} and {\Theta \equiv T/T_{F} = 0.0625- 8.0}) using restricted path integral Monte Carlo (RPIMC). Precise energies, pair correlation functions, and structure factors are obtained. For all densities, we find a significant discrepancy between the ground state parameterized local density approximation (LDA) and our results around {T_{F}} . These results can be used as a benchmark for improved functionals, as well as input for orbital-free DFT formulations.

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