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 (87)

• 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
• Zero Temperature Phases of the Electron Gas
• Path Integral Monte Carlo Simulation of the Warm-Dense Homogeneous Electron Gas
• The Uniform Electron Gas at Warm Dense Matter Conditions
• Local Spin-density Approximation Exchange-correlation Free-energy Functional
• 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
• Analytic structure factors and pair-correlation functions for the unpolarized 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
• 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
• The importance of finite-temperature exchange-correlation for warm dense matter calculations
• Ab initio thermodynamic results for the degenerate electron gas at finite temperature
• Analytical expressions for the local-field factor G(q) and the exchange-correlation kernel K_{xc}(r) of the homogeneous electron gas
• The Fermion Sign Problem in Path Integral Monte Carlo Simulations: Quantum Dots, Ultracold Atoms, and Warm Dense Matter
• Accurate exchange-correlation energies for the warm dense electron gas
• Nonempirical Semi-local Free-Energy Density Functional for Matter Under Extreme Conditions
• The Static Local Field Correction of the Warm Dense Electron Gas: An ab Initio Path Integral Monte Carlo Study and Machine Learning Representation
• Electronic Density Response of Warm Dense Matter
• Investigation of the Full Configuration Interaction Quantum Monte Carlo Method Using Homogeneous Electron Gas Models
• Numerical analytic continuation: Answers to well-posed questions
• Diffusion quantum Monte Carlo study of three-dimensional Wigner crystals
• Quantum Monte Carlo study of the three-dimensional spin-polarized homogeneous electron gas
• Effective Static Approximation: A Fast and Reliable Tool for Warm Dense Matter Theory
• Ab Initio Path Integral Monte Carlo Approach to the Static and Dynamic Density Response of the Uniform Electron Gas
• High order Chin actions in path integral Monte Carlo
• The influence of local field corrections on Thomson scattering in non-ideal two-component plasmas
• Accurate Temperature Diagnostics for Matter under Extreme Conditions
• Nonlinear Electronic Density Response in Warm Dense Matter
• Momentum Distribution and Renormalization Factor in Sodium and the Electron Gas
• Interaction Picture Density Matrix Quantum Monte Carlo
• Higher order and infinite Trotter-number extrapolations in path integral Monte Carlo
• Thermal density functional theory: Time-dependent linear response and approximate functionals from the fluctuation-dissipation theorem
• Uniform electron gas at finite temperatures
• Permutation blocking path integral Monte Carlo approach to the uniform electron gas at finite temperature
• \emph{Ab initio} Quantum Monte Carlo simulation of the warm dense electron gas
• Influence of finite temperature Exchange-Correlation effects in Hydrogen
• Extrapolated High-Order Propagators for Path Integral Monte Carlo Simulations
• Fermionic path integral Monte Carlo results for the uniform electron gas at finite temperature
• Adiabatic-connection fluctuation-dissipation DFT for the structural properties of solids-the renormalized ALDA and electron gas kernels
• 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
• Structural characteristics of strongly coupled ions in a dense quantum plasma
• Exchange-correlation energy for the 3D homogeneous electron gas at arbitrary temperature
• 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
• Density Response of the Warm Dense Electron Gas beyond Linear Response Theory: Excitation of Harmonics
• 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
• Finite-size effects in the reconstruction of dynamic properties from ab initio path integral Monte-Carlo simulations
• Ab initio path integral Monte Carlo approach to the momentum distribution of the uniform electron gas at finite temperature without fixed nodes
• Collective and single-particle excitations in 2D dipolar Bose gases
• Electronic Density Response of Warm Dense Hydrogen: Ab initio Path Integral Monte Carlo Simulations
• Restricted configuration path integral Monte Carlo
• Static Response of Neutron Matter
• Overcoming finite-size effects in electronic structure simulations at extreme conditions
• Optimal Energy Estimation in Path-Integral Monte Carlo Simulations
• 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
• Ab initio path integral Monte Carlo simulation of the Uniform Electron Gas in the High Energy Density Regime
• Fermion Sign Problem in Path Integral Monte Carlo Simulations: Grand-canonical ensemble
• Ion Potential in Non-ideal Dense Quantum Plasmas
• Integral equation theory based dielectric scheme for strongly coupled electron liquids
• Classical bridge functions in classical and quantum plasma liquids
• Itinerant-electron magnetism: the importance of many-body correlations
• Low-density Phase Diagram of the Three-Dimensional Electron Gas
• Ab initio path integral Monte Carlo simulations of hydrogen snapshots at warm dense matter conditions
• Improved Equation of State for Finite-Temperature Spin-Polarized Electron Liquids on the Basis of Singwi-Tosi-Land-Sjolander Approximation
• 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
• The uniform electron gas at high temperatures: \emph{ab initio} path integral Monte Carlo simulations and analytical theory
• Universality and Critical Exponents of the Fermion Sign Problem
• Towards a Quantum Fluid Theory of Correlated Many-Fermion Systems from First Principles
• A comparison between methods of analytical continuation for bosonic functions
• Thermal Signals from Collective Electronic Excitations in Inhomogeneous Warm Dense Matter
• Unravelling the nonlinear ideal density response of many-body systems
• The Hellmann-Feynman theorem at finite temperature
• Correlation energy of the paramagnetic electron gas at the thermodynamic limit
• Short-range excitonic phenomena in low-density metals

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