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

Hilleke, Katerina P.; Karasiev, Valentin V.; Trickey, S. B.; Goshadze, R. M. N.; Hu, S. X.

doi:10.1103/PhysRevMaterials.9.L050801

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

Journal Article · Tue May 27 00:00:00 EDT 2025 · Physical Review Materials

DOI:https://doi.org/10.1103/PhysRevMaterials.9.L050801· OSTI ID:2575087

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University of Rochester, NY (United States)
University of Florida, Gainesville, FL (United States)

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 (LDA) 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. Here, the f TSCAN 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 f TSCAN 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, f TSCAN demonstrates improvements in accuracy relative to lower-level and deorbitalized functionals, indicating that calculations using f TSCAN may be expected to perform well across experimentally relevant densities and pressures.

View Accepted Manuscript (DOE)

Research Organization:: University of Rochester, NY (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: NA0004144

OSTI ID:: 2575087

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 5 Vol. 9; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Density functional theory
Density functional theory development
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