Assessing the accuracy of hybrid exchange-correlation functionals for the density response of warm dense electrons

Abstract

We assess the accuracy of common hybrid exchange-correlation (XC) functionals (PBE0, PBE0-1/3, HSE06, HSE03, and B3LYP) within Kohn-Sham density functional theory (KS-DFT) for the harmonically perturbed electron gas at parameters relevant for the challenging conditions of warm dense matter. Generated by laser-induced compression and heating in the laboratory, warm dense matter is a state of matter that also occurs in white dwarfs and planetary interiors. We consider both weak and strong degrees of density inhomogeneity induced by the external field at various wavenumbers. We perform an error analysis by comparing to exact quantum Monte-Carlo results. In the case of a weak perturbation, we report the static linear density response function and the static XC kernel at a metallic density for both the degenerate ground-state limit and for partial degeneracy at the electronic Fermi temperature. Overall, we observe an improvement in the density response for partial degeneracy when the PBE0, PBE0-1/3, HSE06, and HSE03 functionals are used compared to the previously reported results for the PBE, PBEsol, LDA, AM05, and SCAN functionals; B3LYP, on the other hand, does not perform well for the considered system. Together with the reduction of self-interaction errors, this seems to be the rationale behind the relative success of the HSE03 functional for the description of the experimental data on aluminum and liquid ammonia at WDM conditions.

References in corpus (12)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Worm Algorithm and Diagrammatic Monte Carlo: A New Approach to Continuous-Space Path Integral Monte Carlo Simulations
• Nonlinear Electronic Density Response in Warm Dense Matter
• Analytical representation of the Local Field Correction of the Uniform Electron Gas within the Effective Static Approximation
• Dynamical structure factor of strongly coupled ions in a dense quantum plasma
• Ab initio Static Exchange-Correlation Kernel across Jacob's Ladder without functional derivatives
• The Relevance of Electronic Perturbations in the Warm Dense Electron Gas
• Metallization of Shock-Compressed Liquid Ammonia
• Non-empirical mixing coefficient for hybrid XC functionals from analysis of the XC kernel
• Nonlinear Density Response and Higher Order Correlation Functions in Warm Dense Matter
• Density-Functional-Theory Perspective on the Non-Linear Response of Correlated Electrons Across Temperature Regimes

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• Averaging over atom snapshots in linear-response TDDFT of disordered systems: A case study of warm dense hydrogen
• Imposing Correct Jellium Response Is Key to Predict the Density Response by Orbital-Free DFT
• Machine learning the electronic structure of matter across temperatures
• Nonlocal free-energy density functional for warm dense matter
• Ab initio density functional theory approach to warm dense hydrogen: from density response to electronic correlations
• Generalized density functional theory framework for the non-linear density response of quantum many-body systems
• Physics-enhanced neural networks for equation-of-state calculations