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 (43)

• 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
• Worm Algorithm for Continuous-space Path Integral Monte Carlo Simulations
• The Uniform Electron Gas at Warm Dense Matter Conditions
• FPEOS: A First-Principles Equation of State Table of Deuterium for Inertial Confinement Fusion Applications
• Ab initio Exchange-Correlation Free Energy of the Uniform Electron Gas at Warm Dense Matter Conditions
• Ab initio simulation of warm dense matter
• Theoretical foundations of quantum hydrodynamics for plasmas
• The Fermion Sign Problem in Path Integral Monte Carlo Simulations: Quantum Dots, Ultracold Atoms, and Warm Dense Matter
• X-Ray Thomson scattering without the Chihara decomposition
• A Deep Dive into Machine Learning Density Functional Theory for Materials Science and Chemistry
• Nonempirical Semi-local Free-Energy Density Functional for Matter Under Extreme Conditions
• Exact conditions and scaling relations in finite temperature density functional theory
• The Static Local Field Correction of the Warm Dense Electron Gas: An ab Initio Path Integral Monte Carlo Study and Machine Learning Representation
• Effective Static Approximation: A Fast and Reliable Tool for Warm Dense Matter Theory
• The influence of local field corrections on Thomson scattering in non-ideal two-component plasmas
• Nonlinear Electronic Density Response in Warm Dense Matter
• Accurate Temperature Diagnostics for Matter under Extreme Conditions
• Analytical representation of the Local Field Correction of the Uniform Electron Gas within the Effective Static Approximation
• Structural characteristics of strongly coupled ions in a dense quantum plasma
• Density Response of the Warm Dense Electron Gas beyond Linear Response Theory: Excitation of Harmonics
• Ab initio path integral Monte Carlo approach to the momentum distribution of the uniform electron gas at finite temperature without fixed nodes
• Electronic Density Response of Warm Dense Hydrogen: Ab initio Path Integral Monte Carlo Simulations
• Dynamical structure factor of strongly coupled ions in a dense quantum plasma
• Exact thermal density functional theory for a model system: Correlation components and accuracy of the zero-temperature exchange-correlation approximation
• First-principles modeling of plasmons in aluminum under ambient and extreme conditions
• Ab initio Static Exchange-Correlation Kernel across Jacob's Ladder without functional derivatives
• The Relevance of Electronic Perturbations in the Warm Dense Electron Gas
• Screening of a test charge in a free-electron gas at warm dense matter and dense non-ideal plasma conditions
• Benchmarking Exchange-Correlation Functionals in the Spin-Polarized Inhomogeneous Electron Gas under Warm Dense Conditions
• Effective electronic forces and potentials from ab initio path integral Monte Carlo simulations
• Ion Potential in Non-ideal Dense Quantum Plasmas
• Ab initio path integral Monte Carlo simulation of the Uniform Electron Gas in the High Energy Density Regime
• Metallization of Shock-Compressed Liquid Ammonia
• Non-empirical mixing coefficient for hybrid XC functionals from analysis of the XC kernel
• Ab initio path integral Monte Carlo simulations of hydrogen snapshots at warm dense matter conditions
• Exchange-correlation effect in the charge response of a warm dense electron gas
• Nonlinear Density Response and Higher Order Correlation Functions in Warm Dense Matter
• Towards a Quantum Fluid Theory of Correlated Many-Fermion Systems from First Principles
• Thermal Signals from Collective Electronic Excitations in Inhomogeneous Warm Dense Matter
• Melting and phase change for laser-shocked iron
• Density-Functional-Theory Perspective on the Non-Linear Response of Correlated Electrons Across Temperature Regimes

Cited by in corpus (11)

• Electronic Density Response of Warm Dense Matter
• Linear-response time-dependent density functional theory approach to warm dense matter with adiabatic exchange--correlation kernels
• Non-empirical mixing coefficient for hybrid XC functionals from analysis of the XC kernel
• From Density Response to Energy Functionals and Back: An ab initio perspective on Matter Under Extreme Conditions
• 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