Energy response and spatial alignment of the perturbed electron gas

Abstract

We present extensive new \emph{ab initio} path integral Monte Carlo (PIMC) simulations of the harmonically perturbed uniform electron gas (UEG) for different densities and temperatures. This allows us to study the linear response of the UEG with respect to different contributions to the total energy for different wave numbers. We find that the induced change in the interaction energy exhibits a non-monotonic behaviour, and becomes negative for intermediate wave numbers. This effect is strongly dependent on the coupling strength and can be traced back to the spatial alignment of electrons introduced in earlier works [T.~Dornheim \emph{et al.}, Communications Physics \textbf{5}, 304 (2022)]. The observed quadratic dependence on the perturbation amplitude in the limit of weak perturbations and the quartic dependence of the perturbation amplitude corrections are consistent with linear and non-linear versions of the density stifness theorem. All PIMC simulation results are freely available online and can be used to benchmark new methods, or as input for other calculations.

References in corpus (36)

• 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
• Path Integral Monte Carlo Simulation of the Warm-Dense Homogeneous Electron Gas
• {\em Ab initio} Quantum Monte Carlo simulation of the warm dense electron gas in the thermodynamic limit
• Ab initio equations of state for hydrogen (H-REOS.3) and helium (He-REOS.3) and their implications for the interior of Brown Dwarfs
• Electronic Density Response of Warm Dense Matter
• Numerical analytic continuation: Answers to well-posed questions
• Diffusion quantum Monte Carlo study of three-dimensional Wigner crystals
• Ab Initio Path Integral Monte Carlo Approach to the Static and Dynamic Density Response of the Uniform Electron Gas
• Accurate Temperature Diagnostics for Matter under Extreme Conditions
• Nonlinear Electronic Density Response in Warm Dense Matter
• Fermionic path integral Monte Carlo results for the uniform electron gas at finite temperature
• Analytical representation of the Local Field Correction of the Uniform Electron Gas within the Effective Static Approximation
• The Strongly Coupled Electron Liquid: ab initio Path Integral Monte Carlo Simulations and Dielectric Theories
• 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
• Emergence of an excitonic collective mode in the dilute electron gas
• A Phaseless Auxiliary-Field Quantum Monte Carlo Perspective on the Uniform Electron Gas at Finite Temperatures: Issues, Observations, and Benchmark Study
• Nonlinear density response from imaginary-time correlation functions: Ab initio path integral Monte Carlo simulations of the warm dense electron gas
• Collective and single-particle excitations in 2D dipolar Bose gases
• Electronic Density Response of Warm Dense Hydrogen: Ab initio Path Integral Monte Carlo Simulations
• Overcoming finite-size effects in electronic structure simulations at extreme conditions
• High-order Path Integral Monte Carlo methods for solving quantum dot problems
• The Relevance of Electronic Perturbations in the Warm Dense Electron Gas
• Effective electronic forces and potentials from ab initio path integral Monte Carlo simulations
• Integral equation theory based dielectric scheme for strongly coupled electron liquids
• 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
• Quantum version of the integral equation theory based dielectric scheme for strongly coupled electron liquids
• Universality and Critical Exponents of the Fermion Sign Problem
• A comparison between methods of analytical continuation for bosonic functions
• Unravelling the nonlinear ideal density response of many-body systems
• Correlation energy of the paramagnetic electron gas at the thermodynamic limit
• Short-range excitonic phenomena in low-density metals

Cited by in corpus (4)

• Prediction of a roton-type feature in warm dense hydrogen
• From Density Response to Energy Functionals and Back: An ab initio perspective on Matter Under Extreme Conditions
• Accelerated free energy estimation in ab initio path integral Monte Carlo simulations
• On the density-density correlations of the non-interacting finite temperature electron gas