Disentangling the effects of non-adiabatic interactions upon ion self-diffusion within warm dense hydrogen

Philos Trans A Math Phys Eng Sci. 2023 Aug 21;381(2253):20230034. doi: 10.1098/rsta.2023.0034. Epub 2023 Jul 3.

Abstract

Warm dense matter is a material state in the region of parameter space connecting condensed matter to classical plasma physics. In this intermediate regime, we investigate the significance of non-adiabatic electron-ion interactions upon ion dynamics. To disentangle non-adiabatic from adiabatic electron-ion interactions, we compare the ion self-diffusion coefficient from the non-adiabatic electron force field computational model with an adiabatic, classical molecular dynamics simulation. A classical pair potential developed through a force-matching algorithm ensures the only difference between the models is due to the electronic inertia. We implement this new method to characterize non-adiabatic effects on the self-diffusion of warm dense hydrogen over a wide range of temperatures and densities. Ultimately we show that the impact of non-adiabatic effects is negligible for equilibrium ion dynamics in warm dense hydrogen. This article is part of the theme issue 'Dynamic and transient processes in warm dense matter'.

Keywords: Born—Oppenheimer; diffusivity; molecular dynamics; non-adiabatic; warm dense matter.