Thermal hybrid exchange-correlation density functional for improving the description of warm dense matter

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

doi:10.1103/PhysRevB.101.245141

Title: Thermal hybrid exchange-correlation density functional for improving the description of warm dense matter

Journal Article · Tue Jun 16 00:00:00 EDT 2020 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.101.245141· OSTI ID:1634090

^[1]; Karasiev, V. V. ^[1];

^[1]

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

Finite-temperature density functional theory (FT-DFT) has become a standard tool for first principles calculations of the properties of warm dense matter (WDM) relevant to high-energy density physics (HEDP) applications. In this work we introduce theoretical grounds of thermal hybrid exchange-correlation (XC) functionals within the generalized Mermin-Kohn-Sham scheme for an improved description of WDM. Building on the previously developed KSDT (Karasiev-Sjostrom-Dufty-Trickey) [Karasiev et al., Phys. Rev. Lett. 112, 076403 (2014)] local density approximation (LDA) and the KDT16 (Karasiev-Dufty-Trickey 2016) [Karasiev et al., Phys. Rev. Lett. 120, 076402 (2018)] generalized-gradient approximation (GGA) XC free-energy density functionals, we construct a new thermal hybrid XC functional, referred to here as KDT0. The KDT0 model at low temperature reduces to the popular ground-state PBE0 hybrid due to properties of the used KDT16 density functional approximation. Application to static calculations of electronic band gap and band structure at a wide range of temperatures for various systems of interest to HEDP show that KDT0 provides a significant improvement to the lower LDA and GGA rung XC functionals and to the ground-state PBE0 hybrid.

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

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

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

OSTI ID:: 1634090

Report Number(s):: 2020-37, 1571, 2527; PRBMDO; 2020-37, 1571, 2527; TRN: US2201295

Journal Information:: Physical Review B, Vol. 101, Issue 24; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 8 works

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