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

Karasiev, Valentin V.; Mihaylov, D. I.; Hu, S. X.

doi:10.1103/physrevb.105.l081109

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

Journal Article · Fri Feb 18 00:00:00 EST 2022 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.105.l081109· OSTI ID:1846924

^[1]; Mihaylov, D. I. ^[2]; ^[2]

Univ. of Rochester, NY (United States); Laboratory for Laser Energetics, University of Rochester
Univ. of Rochester, NY (United States)

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 perturbative-like 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 thermal XC functional denoted here as T-SCAN-L. 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 unprecedented accuracy of total pressure between a few tenths and 1% when compared to traditional XC functionals, as demonstrated by the comparison to pathintegral Monte Carlo simulations for helium equation of state. Furthermore, 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.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Rochester, NY (United States). Lab. for Laser Energetics

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC02-05CH11231; NA0003856

OSTI ID:: 1846924

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 8 Vol. 105; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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