Thermal hybrid exchange-correlation density functional for improving the description of warm dense matter
Abstract
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.
- Publication Date:
- Research Org.:
- Univ. of Rochester, NY (United States). Lab. for Laser Energetics
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA); National Science Foundation (NSF)
- OSTI Identifier:
- 1634090
- Report Number(s):
- 2020-37, 1571, 2527
Journal ID: ISSN 2469-9950; PRBMDO; 2020-37, 1571, 2527; TRN: US2201295
- Grant/Contract Number:
- NA0003856; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 101; Journal Issue: 24; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Mihaylov, D. I., Karasiev, V. V., and Hu, S. X. Thermal hybrid exchange-correlation density functional for improving the description of warm dense matter. United States: N. p., 2020.
Web. doi:10.1103/PhysRevB.101.245141.
Mihaylov, D. I., Karasiev, V. V., & Hu, S. X. Thermal hybrid exchange-correlation density functional for improving the description of warm dense matter. United States. https://doi.org/10.1103/PhysRevB.101.245141
Mihaylov, D. I., Karasiev, V. V., and Hu, S. X. Tue .
"Thermal hybrid exchange-correlation density functional for improving the description of warm dense matter". United States. https://doi.org/10.1103/PhysRevB.101.245141. https://www.osti.gov/servlets/purl/1634090.
@article{osti_1634090,
title = {Thermal hybrid exchange-correlation density functional for improving the description of warm dense matter},
author = {Mihaylov, D. I. and Karasiev, V. V. and Hu, S. X.},
abstractNote = {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.},
doi = {10.1103/PhysRevB.101.245141},
journal = {Physical Review B},
number = 24,
volume = 101,
place = {United States},
year = {Tue Jun 16 00:00:00 EDT 2020},
month = {Tue Jun 16 00:00:00 EDT 2020}
}
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