%0 Journal Article
%T Non-empirical Generalized Gradient Approximation Free Energy Functional for Orbital-free Simulations
%A Valentin V. Karasiev
%A Debajit Chakraborty
%A Olga A. Shukruto
%A S. B. Trickey
%J Physics
%D 2013
%I arXiv
%R 10.1103/PhysRevB.88.161108
%X We report the first wholly non-empirical generalized gradient approximation, non-interacting free energy functional for orbital-free density functional theory and use that new functional to provide forces for finite-temperature molecular dynamics simulations in the warm dense matter (WDM) regime The new functional provides good-to-excellent agreement with reference Kohn-Sham calculations under WDM conditions at a minuscule fraction of the computational cost of corresponding orbital-based simulations.
%U http://arxiv.org/abs/1308.2193v2