Configuration Path Integral Monte Carlo Approach to the Static Density Response of the Warm Dense Electron Gas

Abstract

Precise knowledge of the static density response function (SDRF) of the uniform electron gas (UEG) serves as key input for numerous applications, most importantly for density functional theory beyond generalized gradient approximations. Here we extend the configuration path integral Monte Carlo (CPIMC) formalism that was previously applied to the spatially uniform electron gas to the case of an inhomogeneous electron gas by adding a spatially periodic external potential. This procedure has recently been successfully used in permutation blocking path integral Monte Carlo simulations (PB-PIMC) of the warm dense electron gas [Dornheim \textit{et al.}, Phys. Rev. E in press, arXiv:1706.00315], but this method is restricted to low and moderate densities. Implementing this procedure into CPIMC allows us to obtain exact finite temperature results for the SDRF of the electron gas at \textit{high to moderate densities} closing the gap left open by the PB-PIMC data. In this paper we demonstrate how the CPIMC formalism can be efficiently extended to the spatially inhomogeneous electron gas and present the first data points. Finally, we discuss finite size errors involved in the quantum Monte Carlo results for the SDRF in detail and present a solution how to remove them that is based on a generalization of ground state techniques.

References in corpus (25)

• Perspective on density functional theory
• Computational complexity and fundamental limitations to fermionic quantum Monte Carlo simulations
• Twist-averaged Boundary Conditions in Continuum Quantum Monte Carlo
• A Massive Core in Jupiter Predicted From First-Principles Simulations
• Finite-size errors in continuum quantum Monte Carlo calculations
• Ab initio Exchange-Correlation Free Energy of the Uniform Electron Gas at Warm Dense Matter Conditions
• {\em Ab initio} Quantum Monte Carlo simulation of the warm dense electron gas in the thermodynamic limit
• Probing the interiors of the ice giants: Shock compression of water to 700 GPa and 3.8 g/ccm
• 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
• Statically screened ion potential and Bohm potential in a quantum plasma
• Quantum hydrodynamics for plasmas -- a Thomas-Fermi theory perspective
• The influence of local field corrections on Thomson scattering in non-ideal two-component plasmas
• Ab Initio Quantum Monte Carlo Simulations of the Uniform Electron Gas without Fixed Nodes
• Thermal density functional theory: Time-dependent linear response and approximate functionals from the fluctuation-dissipation theorem
• 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
• Ab Initio Quantum Monte Carlo Simulations of the Uniform Electron Gas without Fixed Nodes II: Unpolarized Case
• Adiabatic-connection fluctuation-dissipation DFT for the structural properties of solids-the renormalized ALDA and electron gas kernels
• Permutation Blocking Path Integral Monte Carlo approach to the Static Density Response of the Warm Dense Electron Gas
• Towards ab initio thermodynamics of the electron gas at strong degeneracy
• \textit{Ab Initio} results for the Static Structure Factor of the Warm Dense Electron Gas
• Stopping dynamics of ions passing through correlated honeycomb clusters
• Free Energy of the Uniform Electron Gas: Testing Analytical Models against First Principle Results
• Reply to comment of Shukla et al. on 'On "Novel attractive forces" between ions in quantum plasmas - failure of linearized quantum hydrodynamics'

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• The Strongly Coupled Electron Liquid: ab initio Path Integral Monte Carlo Simulations and Dielectric Theories
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• Path Integral Monte Carlo Simulation of Degenerate Electrons: Permutation-Cycle Properties
• 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
• Ab initio path integral Monte Carlo approach to the momentum distribution of the uniform electron gas at finite temperature without fixed nodes
• Finite-size effects in the reconstruction of dynamic properties from ab initio path integral Monte-Carlo simulations
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• Electronic Density Response of Warm Dense Hydrogen: Ab initio Path Integral Monte Carlo Simulations
• Restricted configuration path integral Monte Carlo
• Overcoming finite-size effects in electronic structure simulations at extreme conditions
• \textit{Ab Initio} results for the Static Structure Factor of the Warm Dense Electron Gas
• The Relevance of Electronic Perturbations in the Warm Dense Electron Gas
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• Benchmarking Exchange-Correlation Functionals in the Spin-Polarized Inhomogeneous Electron Gas under Warm Dense Conditions
• Screening of a test charge in a free-electron gas at warm dense matter and dense non-ideal plasma conditions
• Momentum distribution function and short-range correlations of the warm dense electron gas -- ab initio quantum Monte Carlo results
• Ab initio path integral Monte Carlo simulation of the Uniform Electron Gas in the High Energy Density Regime
• Ion Potential in Non-ideal Dense Quantum Plasmas
• Ab initio path integral Monte Carlo simulations of hydrogen snapshots at warm dense matter conditions
• Nonlinear Density Response and Higher Order Correlation Functions in Warm Dense Matter
• The uniform electron gas at high temperatures: \emph{ab initio} path integral Monte Carlo simulations and analytical theory
• From Density Response to Energy Functionals and Back: An ab initio perspective on Matter Under Extreme Conditions
• Energy response and spatial alignment of the perturbed electron gas
• Perturbed nuclear matter studied within Density Functional Theory with a finite number of particles
• Electronic specific heat capacities and entropies from density matrix quantum Monte Carlo using Gaussian process regression to find gradients of noisy data
• Piecewise Interaction Picture Density Matrix Quantum Monte Carlo
• Density-Functional-Theory Perspective on the Non-Linear Response of Correlated Electrons Across Temperature Regimes
• Nonlinear electronic density response of the warm dense electron gas: multiple perturbations and mode coupling