Valentin V. Karasiev, Debajit Chakraborty, Olga A. Shukruto, and S.B. Trickey. Non-empirical generalized gradient approximation free-energy functional for orbital-free simulations

PHYSICAL REVIEW B 88, 161108(R) (2013), 2013-10-28

Abstract: We report a purely non-empirical generalized gradient approximation for the non-interacting free energy functional of orbital-free density functional theory obtained via a novel constraint-based parametrization scheme. We use that functional to provide forces for finite-temperature molecular dynamics simulations in the warm dense matter (WDM) regime and demonstrate 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.

DOI: 10.1103/PhysRevB.88.161108

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