Electronic Density Response of Warm Dense Hydrogen: Ab initio Path Integral Monte Carlo Simulations

Abstract

The properties of hydrogen under extreme conditions are important for many applications, including inertial confinement fusion and astrophysical models. A key quantity is given by the electronic density response to an external perturbation, which is probed in X-ray Thomson scattering (XRTS) experiments -- the state of the art diagnostics from which system parameters like the free electron density $n_e$, the electronic temperature $T_e$, and the charge state $Z$ can be inferred. In this work, we present highly accurate path integral Monte Carlo (PIMC) results for the electronic density response of hydrogen. We obtain the exchange-correlation (XC) kernel $K_{xc}$, which is of central relevance for many applications, such as time-dependent density functional theory (TD-DFT). This gives us a first unbiased look into the electronic density response of hydrogen in the warm-dense matter regime, thereby opening up a gamut of avenues for future research.

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Cited by in corpus (21)

• Electronic Density Response of Warm Dense Matter
• First principles simulations of dense hydrogen
• Ab initio Static Exchange-Correlation Kernel across Jacob's Ladder without functional derivatives
• X-ray Thomson scattering spectra from DFT-MD simulations based on a modified Chihara formula
• 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
• Prediction of a roton-type feature in warm dense hydrogen
• 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
• Deep Variational Free Energy Approach to Dense Hydrogen
• 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
• Quadratic scaling path integral molecular dynamics for fictitious identical particles and its application to fermion systems
• Virial coefficients of the Uniform Electron Gas from Path Integral Monte Carlo Simulations
• Accelerated free energy estimation in ab initio path integral Monte Carlo simulations
• Energy response and spatial alignment of the perturbed electron gas
• 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