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  • Editors' Suggestion
  • Letter

Fully thermal meta-GGA exchange correlation free-energy density functional

Katerina P. Hilleke1,*, Valentin V. Karasiev1,†, S. B. Trickey2, R. M. N. Goshadze1, and S. X. Hu1,3,4

  • *Contact author: khil@lle.rochester.edu
  • †Contact author: vkarasev@lle.rochester.edu

Phys. Rev. Materials 9, L050801 – Published 27 May, 2025

DOI: https://doi.org/10.1103/PhysRevMaterials.9.L050801

Abstract

The application of density functional theory to materials in the warm dense matter regime has motivated the development of exchange-correlation functionals which incorporate proper, explicit temperature dependence. Previous work has yielded fully thermal exchange-correlation free energy functionals at the local density approximation and generalized gradient approximation (GGA) levels of refinement. Recently, an additive thermal correction scheme was utilized to construct a meta-GGA exchange-correlation (XC) functional in which thermal effects are treated at the GGA level. The fTSCAN free-energy XC functional presented here includes thermal effects through the meta-GGA level in the context of the SCAN (strongly constrained and appropriately normed) ground-state functional. The fTSCAN functional provides generality while achieving similar performance to a thermal GGA functional at high temperatures, e.g., pressures within 1% of path integral Monte Carlo simulations of warm dense hydrogen and a significant improvement over ground-state functionals. At low temperatures, fTSCAN demonstrates improvements in accuracy relative to lower-level and deorbitalized functionals, indicating that calculations using fTSCAN may be expected to perform well across experimentally relevant densities and pressures.

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