The Relevance of Electronic Perturbations in the Warm Dense Electron Gas

Abstract

Warm dense matter (WDM) has emerged as one of the frontiers of both experimental and theoretical physics and is challenging traditional concepts of plasma, atomic, and condensed-matter physics. While it has become common practice to model correlated electrons in WDM within the framework of Kohn-Sham density functional theory, quantitative benchmarks of exchange-correlation (XC) functionals under WDM conditions are yet incomplete. Here, we present the first assessment of common XC functionals against exact path-integral Monte Carlo calculations of the harmonically perturbed thermal electron gas. This system is directly related to the numerical modeling of X-Ray scattering experiments on warm dense samples. Our assessment yields the parameter space where common XC functionals are applicable. More importantly, we pinpoint where the tested XC functionals fail when perturbations on the electronic structure are imposed. We indicate the lack of XC functionals that take into account the needs of WDM physics in terms of perturbed electronic structures.

References in corpus (48)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Climbing the Density Functional Ladder: Non-Empirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids
• A real-space grid implementation of the Projector Augmented Wave method
• Perspective on density functional theory
• Computational complexity and fundamental limitations to fermionic quantum Monte Carlo simulations
• 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
• A Massive Core in Jupiter Predicted From First-Principles Simulations
• Local Spin-density Approximation Exchange-correlation Free-energy Functional
• Thermophysical properties of warm dense hydrogen
• 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
• Thermal evolution and structure models of the transiting super-Earth GJ 1214b
• DFT: A Theory Full of Holes?
• Theoretical foundations of quantum hydrodynamics for plasmas
• \textit{Ab Initio} Path Integral Monte Carlo Results for the Dynamic Structure Factor of Correlated Electrons: From the Electron Liquid to Warm Dense Matter
• Probing the interiors of the ice giants: Shock compression of water to 700 GPa and 3.8 g/ccm
• The importance of finite-temperature exchange-correlation for warm dense matter calculations
• Ab initio thermodynamic results for the degenerate electron gas at finite temperature
• The Fermion Sign Problem in Path Integral Monte Carlo Simulations: Quantum Dots, Ultracold Atoms, and Warm Dense Matter
• Non-empirical Generalized Gradient Approximation Free Energy Functional for Orbital-free Simulations
• Structure, superfluidity, and quantum melting of hydrogen clusters
• Statically screened ion potential and Bohm potential in a quantum plasma
• Cooling sequences and color-magnitude diagrams for cool white dwarfs with hydrogen-atmospheres
• 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
• Tetrahedral clustering in molten lithium under pressure
• Effective Static Approximation: A Fast and Reliable Tool for Warm Dense Matter Theory
• High order Chin actions in path integral Monte Carlo
• Classical and quantum Coulomb crystals
• Review of the First Charged-Particle Transport Coefficient Comparison Workshop
• Nonlinear Electronic Density Response in Warm Dense Matter
• Higher order and infinite Trotter-number extrapolations in path integral Monte Carlo
• Electron-ion scattering in dense multi-component plasmas: application to the outer crust of an accreting neutron star
• Structural characteristics of strongly coupled ions in a dense quantum plasma
• Path Integral Monte Carlo Simulation of Degenerate Electrons: Permutation-Cycle Properties
• Configuration Path Integral Monte Carlo Approach to the Static Density Response of the Warm Dense Electron Gas
• Permutation Blocking Path Integral Monte Carlo approach to the Static Density Response of the Warm Dense Electron Gas
• Ab initio results for the plasmon dispersion and damping of the warm dense electron gas
• Density Response of the Warm Dense Electron Gas beyond Linear Response Theory: Excitation of Harmonics
• Exact conditions on the temperature dependence of density functionals
• Constraining the interior of extrasolar giant planets with the tidal Love number k_2 using the example of HAT-P-13b
• Screening of a test charge in a free-electron gas at warm dense matter and dense non-ideal plasma conditions
• Fermion Sign Problem in Path Integral Monte Carlo Simulations: Grand-canonical ensemble
• Connection formulas for thermal density functional theory
• Finite temperature density functional theory investigation to the nonequilibrium transient warm dense state created by laser excitation

Cited by in corpus (19)

• Electronic Density Response of Warm Dense Matter
• Electronic Density Response of Warm Dense Hydrogen: Ab initio Path Integral Monte Carlo Simulations
• Ab initio Static Exchange-Correlation Kernel across Jacob's Ladder without functional derivatives
• 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
• 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
• Ab initio path integral Monte Carlo simulations of hydrogen snapshots at warm dense matter conditions
• Assessing the accuracy of hybrid exchange-correlation functionals for the density response of warm dense electrons
• From Density Response to Energy Functionals and Back: An ab initio perspective on Matter Under Extreme Conditions
• Towards a Quantum Fluid Theory of Correlated Many-Fermion Systems from First Principles
• 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
• Energy response and spatial alignment of the perturbed electron gas
• Machine learning the electronic structure of matter across temperatures
• Nonlocal free-energy density functional for warm dense matter
• 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
• Density-Functional-Theory Perspective on the Non-Linear Response of Correlated Electrons Across Temperature Regimes