Journal
PHYSICAL REVIEW B
Volume 88, Issue 16, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.88.161108
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Funding
- U.S. Department of Energy TMS [DE-SC0002139]
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We report a purely nonempirical generalized gradient approximation for the noninteracting 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.
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