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.
@article{arxiv.1308.2193,
title = {Non-empirical Generalized Gradient Approximation Free Energy Functional for Orbital-free Simulations},
author = {Valentin V. Karasiev and Debajit Chakraborty and Olga A. Shukruto and S. B. Trickey},
journal= {arXiv preprint arXiv:1308.2193},
year = {2013}
}