Related Experiment Video
Updated: Nov 20, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Finite-size effects in the reconstruction of dynamic properties from ab initio path integral Monte Carlo simulations
Tobias Dornheim1, Jan Vorberger2
1Center for Advanced Systems Understanding (CASUS), D-02826 Görlitz, Germany.
Abstract:
We systematically investigate finite-size effects in the dynamic structure factor S(q,ω) of the uniform electron gas obtained via the analytic continuation of ab initio path integral Monte Carlo data for the imaginary-time density-density correlation function F(q,τ). Using the recent scheme by Dornheim et al. [Phys. Rev. Lett. 121, 255001 (2018)PRLTAO0031-900710.1103/PhysRevLett.121.255001], 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.
More Related Videos
11:03An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
Published on: December 4, 2017
10:52Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Related Concept Videos
Mean free path and Mean free time
Conservation of Mass in Fixed, Nondeforming Control Volume
In the case of a sewer pipe, which can be modeled...