Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf
2 PublicationsInfluence of finite temperature Exchange-Correlation effects in Hydrogen
Ramakrishna, K.; Dornheim, T.; Vorberger, J.
Abstract
We use density functional molecular dynamics (DFT-MD) to study the effect of finite temperature exchange-correlation (xc) in Hydrogen. Using the Kohn-Sham approach, the xc energy of the system, $E_{xc}(r_{s})$ is replaced by the xc free energy $f_{xc}(r_{s},\theta)$ within the local density approximation (LDA) based on parametrized path integral Monte Carlo (PIMC) data for the uniform electron gas (UEG) at warm dense matter (WDM) conditions. We observe insignificant changes in the equation of state (EOS) at the region of metal-insulator transition compared to the regular LDA form, whereas significant changes are observed for T>10000 K, i.e., in the important WDM regime. Thus, our results further corroborate the need for temperature-dependent xc functionals for DFT simulations of WDM systems. Moreover, we present the first finite-temperature DFT results for the EOS of Hydrogen in the electron liquid regime up to $r_{s}=14$ and find a drastic impact (the EOS changes by more than 20%) of thermal xc effects, which manifests at lower temperatures compared to WDM. We expect our results to be important for many applications beyond DFT, like quantum hydrodynamics and astrophysical models.
Keywords: Computational Physics; Plasma Physics; Warm dense matter
-
Contribution to WWW
arXiv:2002.11574v2: https://arxiv.org/abs/2002.11574 -
Physical Review B 101(2020), 195129
DOI: 10.1103/PhysRevB.101.195129
Cited 45 times in Scopus
Downloads
- Fulltext from journals.aps.org
- Open Access Version from arxiv.org
- Secondary publication expected
Permalink: https://www.hzdr.de/publications/Publ-30815