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arxiv: 1311.4903 · v3 · submitted 2013-11-19 · ⚛️ physics.chem-ph · cond-mat.other

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Local Spin-density Approximation Exchange-correlation Free-energy Functional

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classification ⚛️ physics.chem-ph cond-mat.other
keywords dataexchange-correlationfunctionalrpimcapproximationdensitylocallsda
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An accurate analytical parametrization for the exchange-correlation free energy of the homogeneous electron gas, including interpolation for partial spin-polarization, is derived via thermodynamic analysis of recent restricted path integral Monte-Carlo (RPIMC) data. This parametrization constitutes the local spin density approximation (LSDA) for the exchange-correlation functional in density functional theory. The new finite-temperature LSDA reproduces the RPIMC data well, satisfies the correct high-density and low- and high-$T$ asymptotic limits, and is well-behaved beyond the range of the RPIMC data, suggestive of broad utility.

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