Modelling of warm dense hydrogen via explicit real time electron dynamics: Electron transport properties

TL;DR

This paper presents a method to extract electron transport properties from atomistic simulations of warm dense hydrogen, using a two-fluid model and Markov Chain Monte Carlo sampling, revealing insights into electron viscosity.

Contribution

It introduces a novel approach combining atomistic simulations with a two-fluid model and MCMC sampling to analyze electron transport in warm dense matter.

Findings

Transport properties agree with reference calculations

Electron viscosity is significantly lower than classical models

Method applicable to other warm dense materials

Abstract

We extract electron transport properties from atomistic simulations of a two-component plasma, by mapping the long-wavelength behaviour to a two-fluid model. The mapping procedure is performed via Markov Chain Monte Carlo sampling over multiple spectra simultaneously. The free-electron dynamic structure factor and its properties have been investigated in the hydrodynamic formulation to justify its application to the long-wavelength behaviour of warm dense matter. We have applied this method to warm dense hydrogen modelled with wave packet molecular dynamics, and showed that the inferred electron transport properties are in agreement with a variety of reference calculations, except for the electron viscosity, where a substantive decrease is observed when compared to classical models.