Abstract
Warm dense matter is a highly active research area both at the frontier and interface of material science and plasma physics. We assess the performance of commonly used exchange-correlation (XC) approximation (LDA, PBE, PBEsol, and AM05) in the spin-polarized inhomogeneous electron gas under warm dense conditions based on exact path-integral quantum Monte-Carlo calculations. This extends our recent analysis on the relevance of inhomogeneities in the spin-unpolarized warm dense electron gas [Z.~Moldabekov et al., J. Chem. Phys. 155, 124116 (2021)]. We demonstrate that the predictive accuracy of these XC functionals deteriorates with (1) a decrease in density (corresponding to an increase in the inter-electronic correlation strength) and (2) an increase of the characteristic wave number of the density perturbation. We provide recommendations for the applicability of the considered XC functionals at conditions typical for warm dense matter. Furthermore, we hint at future possibilities for constructing more accurate XC functionals under these conditions.
Highlights
Matter under extreme conditions [1,2] is an active area of research both in terms of theory and experiment
We benchmarked the accuracy of Kohn-Sham density functional theory (KS-DFT) calculations based on the local density approximation (LDA), PBE, PBEsol, and AM05 XC functionals against exact quantum Monte Carlo (QMC) data for a spin-polarized, partially degenerate, inhomogeneous electron gas in the regime of both weak and strong perturbations
We considered both moderate and strong coupling regimes which are relevant for current warm dense matter (WDM) applications
Summary
Matter under extreme conditions [1,2] is an active area of research both in terms of theory and experiment. In the present work we extend our prior analysis by considering the spin-polarized inhomogeneous electron gas under WDM conditions To this end, we performed path-integral QMC calculations of the spin-polarized electron gas under the impact of an external harmonic perturbation [42]. We consider the Armiento-Mattsson functional (AM05) [59], which is a semi-local GGA based on the notion of interpolating between different model systems, namely the uniform electron gas (UEG) and the Airy gas It was demonstrated for solids [60] that AM05 is comparable in its accuracy to the hybrid functionals PBE0 [61,62] and HSE06 [63].
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
