Finite-size effects in the reconstruction of dynamic properties from ab initio path integral Monte-Carlo simulations

Abstract

We systematically investigate finite-size effects in the dynamic structure factor $S(q,\omega )$ of the uniform electron gas obtained via the analytic continuation of \textit{ab initio} path integral Monte-Carlo (PIMC) data for the imaginary-time density--density correlation function $F(q,\tau )$. Using the recent scheme by Dornheim \textit{et al.}~[PRL \textbf{121}, 255001 (2018)], we find that the reconstructed spectra are not afflicted with any finite-size effects for as few as $N=14$ electrons both at warm dense matter (WDM) conditions and at the margins of the strongly correlated electron liquid regime. Our results further corroborate the high quality of our current description of the dynamic density response of correlated electrons, which is of high importance for many applications in WDM theory and beyond.

References in corpus (79)

• 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
• Twist-averaged Boundary Conditions in Continuum Quantum Monte Carlo
• Path Integral Monte Carlo Simulation of the Warm-Dense Homogeneous Electron Gas
• 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
• FPEOS: A First-Principles Equation of State Table of Deuterium for Inertial Confinement Fusion Applications
• The Finite Size Error in Many-body Simulations with long-Ranged Interactions
• Ab initio Exchange-Correlation Free Energy of the Uniform Electron Gas at Warm Dense Matter Conditions
• Ab initio simulation of warm dense matter
• {\em Ab initio} Quantum Monte Carlo simulation of the warm dense electron gas in the thermodynamic limit
• Real-time Kadanoff-Baym approach to plasma oscillations in a correlated electron gas
• 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
• Excitation spectrum of a supersolid
• All-Electron Path Integral Monte Carlo Simulations of Warm Dense Matter: Application to Water and Carbon Plasmas
• 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
• Structure, superfluidity, and quantum melting of hydrogen clusters
• X-Ray Thomson scattering without the Chihara decomposition
• Theory of Finite Size Effects for Electronic Quantum Monte Carlo Calculations of Liquids and Solids
• Ab-initio low-energy dynamics of superfluid and solid 4He
• Accurate exchange-correlation energies for the warm dense electron gas
• Density matrix quantum Monte Carlo
• The Static Local Field Correction of the Warm Dense Electron Gas: An ab Initio Path Integral Monte Carlo Study and Machine Learning Representation
• Quantum Monte Carlo study of the three-dimensional spin-polarized homogeneous electron gas
• Numerical analytic continuation: Answers to well-posed questions
• 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
• Analytic Continuation of Quantum Monte Carlo Data by Stochastic Analytical Inference
• High order Chin actions in path integral Monte Carlo
• Nonlinear Electronic Density Response in Warm Dense Matter
• Interaction Picture Density Matrix Quantum Monte Carlo
• Hexatic and mesoscopic phases in the 2D quantum Coulomb system
• Higher order and infinite Trotter-number extrapolations in path integral Monte Carlo
• 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
• Uniform electron gas at finite temperatures
• Density-functional calculations of transport properties in the non-degenerate limit and the role of electron-electron scattering
• Permutation blocking path integral Monte Carlo approach to the uniform electron gas at finite temperature
• Analytic continuation via domain-knowledge free machine learning
• Real-Time Dynamics in Quantum Impurity Models with Diagrammatic Monte Carlo
• \emph{Ab initio} Quantum Monte Carlo simulation of the warm dense electron gas
• Influence of finite temperature Exchange-Correlation effects in Hydrogen
• Fermionic path integral Monte Carlo results for the uniform electron gas at finite temperature
• 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
• A Multilevel Blocking Approach to the Sign Problem in Real-Time Quantum Monte Carlo Simulations
• Dynamic properties of the warm dense electron gas: an ab initio path integral Monte Carlo approach
• 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
• Path Integral Monte Carlo Simulation of Degenerate Electrons: Permutation-Cycle Properties
• Gradient corrections to the exchange-correlation free energy
• Configuration 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
• 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
• Ab Initio Finite Temperature Auxiliary Field Quantum Monte Carlo
• Path Integral Molecular Dynamics for Fermions: Alleviating the Sign Problem with the Bogoliubov Inequality
• Attenuating the fermion sign problem in path integral Monte Carlo simulations using the Bogoliubov inequality and thermodynamic integration
• Collective and single-particle excitations in 2D dipolar Bose gases
• Restricted configuration path integral Monte Carlo
• Dynamical structure factor of strongly coupled ions in a dense quantum plasma
• The HANDE-QMC project: open-source stochastic quantum chemistry from the ground state up
• Finite temperature Green's function approach for excited state and thermodynamic properties of cool to warm dense matter
• \textit{Ab Initio} results for the Static Structure Factor of the Warm Dense Electron Gas
• High-order Path Integral Monte Carlo methods for solving quantum dot problems
• Energy loss and friction characteristics of electrons at warm dense matter and non-ideal dense plasma conditions
• Optical conductivity of warm dense matter in wide frequency range within quantum statistical and kinetic approach
• Ab initio path integral Monte Carlo simulation of the Uniform Electron Gas in the High Energy Density Regime
• Statistical and computational intelligence approach to analytic continuation in Quantum Monte Carlo
• Dynamic structure factor of superfluid He-4 from Quantum Monte Carlo: Maximum Entropy revisited
• Finite temperature properties of strongly correlated systems via variational Monte Carlo
• A comparison between methods of analytical continuation for bosonic functions

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• Nonlinear density response from imaginary-time correlation functions: Ab initio path integral Monte Carlo simulations of the warm dense electron gas
• Attenuating the fermion sign problem in path integral Monte Carlo simulations using the Bogoliubov inequality and thermodynamic integration
• Ab initio path integral Monte Carlo approach to the momentum distribution of the uniform electron gas at finite temperature without fixed nodes
• First-principles modeling of plasmons in aluminum under ambient and extreme conditions
• Overcoming finite-size effects in electronic structure simulations at extreme conditions
• 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
• Prediction of a roton-type feature in warm dense hydrogen
• Extraction of the frequency moments of spectral densities from imaginary-time correlation function data
• The uniform electron gas at high temperatures: \emph{ab initio} path integral Monte Carlo simulations and analytical theory
• Averaging over atom snapshots in linear-response TDDFT of disordered systems: A case study of warm dense hydrogen
• Ab initio Path Integral Monte Carlo Simulations of Quantum Dipole Systems in Traps: Superfluidity, Quantum Statistics, and Structural Properties
• Estimates of the dynamic structure factor for the finite temperature electron liquid via analytic continuation of path integral Monte Carlo data
• Virial coefficients of the Uniform Electron Gas from Path Integral Monte Carlo Simulations
• Energy response and spatial alignment of the perturbed electron gas
• Dual formulation of the maximum entropy method applied to analytic continuation of quantum Monte Carlo data
• Momentum distribution of the Uniform Electron Gas at finite temperature: Effects of spin-polarization
• The virial expansion of the Hydrogen equation of state in comparison to PIMC simulations: the quasiparticle concept, IPD, and ionization degree
• Virial Expansion of the Electrical Conductivity of Hydrogen Plasmas
• Nonlinear electronic density response of the warm dense electron gas: multiple perturbations and mode coupling
• PyLIT: Reformulation and implementation of the analytic continuation problem using kernel representation methods