期刊
PHYSICAL REVIEW B
卷 101, 期 7, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.101.075116
关键词
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资金
- U.S. Department of Energy [DE-SC 0002139]
- Department of Energy National Nuclear Security Administration [DE-NA0003856]
For orbital-free ab initio molecular dynamics, especially on systems in extreme thermodynamic conditions, we provide an innovative pseudopotential-adapted generalized gradient approximation (GGA) functional for the noninteracting free energy. This is achieved by systematic finite-temperature extension of our recent LKT ground-state noninteracting kinetic energy GGA functional [Phys. Rev. B 98, 041111(R) (2018)]. We test the performance of the functional first via static lattice calculations on crystalline aluminum and silicon. Then we compare deuterium equation of state results against both path-integral Monte Carlo and conventional (orbital-dependent) Kohn-Sham results. The functional, denoted LKTF, outperforms the previous best semilocal free energy functional VT84F [Phys. Rev. B 88, 161108(R) (2013)], and provides modestly faster simulations. We also discuss subtleties of identification of kinetic and entropic contributions to noninteracting free energy functionals obtained by extension from ground-state orbital-free kinetic energy functionals.
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