Work

Accurate Homogeneous Electron Gas Exchange-Correlation Free Energy for Local Spin-Density Calculations

Year: 2014

Type: article

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.

Source: Physical Review Letters

DOI: 10.1103/physrevlett.112.076403

Authors: Valentin V. Karasiev, Travis Sjostrom, James Dufty, S. B. Trickey

Institutions: University of Florida, Los Alamos National Laboratory

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

Funder: U.S. Department of Energy

Award: TMS: ORBITAL-FREE QUANTUM SIMULATION METHODS FOR APPLICATION TO WARM DENSE MATTER