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

Journal Article · · Physical Review B
 [1];  [2];  [2]
  1. Univ. of Rochester, NY (United States). Lab. for Laser Energetics; Laboratory for Laser Energetics, University of Rochester
  2. Univ. of Rochester, NY (United States). Lab. for Laser Energetics
+ Show Author Affiliations
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.
Research Organization:
Univ. of Rochester, NY (United States). Lab. for Laser Energetics
Sponsoring Organization:
National Science Foundation (NSF); USDOE National Nuclear Security Administration (NNSA)
Grant/Contract Number:
AC02-05CH11231; NA0003856
OSTI ID:
1634090
Report Number(s):
2020-37, 1571, 2527; 2020-37, 1571, 2527
Journal Information:
Physical Review B, Journal Name: Physical Review B Journal Issue: 24 Vol. 101; ISSN 2469-9950; ISSN PRBMDO
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

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