Benchmarking exchange-correlation functionals in the spin-polarized inhomogeneous electron gas under warm dense conditions
نویسندگان
چکیده
Warm dense matter is a highly active research area both at the frontier and interface of material science plasma physics. We assess performance commonly used exchange-correlation (XC) approximation (LDA, PBE, PBEsol, AM05) in spin-polarized inhomogeneous electron gas under warm conditions based on exact path-integral quantum Monte-Carlo calculations. This extends our recent analysis relevance inhomogeneities spin-unpolarized [Z.~Moldabekov et al., J. Chem. Phys. 155, 124116 (2021)]. demonstrate that predictive accuracy these XC functionals deteriorates with (1) decrease density (corresponding to an increase inter-electronic correlation strength) (2) characteristic wave number perturbation. provide recommendations for applicability considered typical matter. Furthermore, we hint future possibilities constructing more accurate conditions.
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ژورنال
عنوان ژورنال: Physical review
سال: 2022
ISSN: ['0556-2813', '1538-4497', '1089-490X']
DOI: https://doi.org/10.1103/physrevb.105.035134