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  • Letter

Meta-GGA exchange-correlation free energy density functional to increase the accuracy of warm dense matter simulations

Valentin V. Karasiev*, D. I. Mihaylov, and S. X. Hu

  • Laboratory for Laser Energetics, University of Rochester, 250 East River Road, Rochester, New York 14623-1299, USA

  • *Corresponding author: vkarasev@lle.rochester.edu

Phys. Rev. B 105, L081109 – Published 18 February, 2022

DOI: https://doi.org/10.1103/PhysRevB.105.L081109

Abstract

We discuss strategies for thermalization of the ground-state meta-generalized gradient approximation (meta-GGA) exchange-correlation (XC) functionals. A simple but accurate scheme is implemented via universal additive thermal correction to XC using a perturbativelike self-consistent approach. The additive correction with explicit temperature dependence is applied to the ground-state deorbitalized, strongly constrained, and appropriately normed (SCAN-L) meta-GGA XC leading to a thermal XC functional denoted here as T-SCAN-L. The thermal T-SCAN-L meta-GGA functional shows significant improvement in density functional theory calculation accuracy for warm dense matter by a factor of 3 to 10, achieving an accuracy of total pressure between a few tenths and ∼1% when compared to traditional XC functionals, as demonstrated by the comparison to path-integral Monte Carlo simulations for helium equation of state. The T-SCAN-L calculations of dc conductivity of warm dense aluminum also give better agreement with experiments over other XC functionals such as PBE and SCAN-L.

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