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

2013/11/30 by Valentin V. Karasiev, Travis Sjostrom, James Dufty +1 · 1 citation
Physics and Astronomy · #cond-mat.other #physics.chem-ph

paper · pdf · doi:10.1103/physrevlett.112.076403

published as Phys. Rev. Lett. 112, 076403 (2014)

arxiv created 2014/01/14 · arxiv updated 2015/06/17

Abstract

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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