Modelling of warm dense hydrogen via explicit real time electron dynamics: Dynamic structure factors

TL;DR

This paper introduces two wave-packet based methods for calculating the dynamic structure factor of warm dense hydrogen, avoiding common approximations and providing a unified treatment of ions and electrons.

Contribution

It develops and compares two novel wave-packet models that explicitly resolve electron dynamics during ion evolution without relying on traditional approximations.

Findings

Models agree with PIMC and DFT-MD for static and low-frequency behaviour.

High-frequency behaviour matches expected limits and shows plasmon flattening.

Framework enables simultaneous treatment of ion and electron spectra.

Abstract

We present two methods for computing the dynamic structure factor for warm dense hydrogen without invoking either the Born-Oppenheimer approximation or the Chihara decomposition, by employing a wave-packet description that resolves the electron dynamics during ion evolution. First, a semiclassical method is discussed, which is corrected based on known quantum constraints, and second, a direct computation of the density response function within the molecular dynamics. The wave packet models are compared to PIMC and DFT-MD for the static and low-frequency behaviour. For the high-frequency behaviour the models recover the expected behaviour in the limits of small and large momentum transfers and show the characteristic flattening of the plasmon dispersion for intermediate momentum transfers due to interactions, in agreement with commonly used models for x-ray Thomson scattering. By modelling the electrons and ions on an equal footing, both the ion and free electron part of the spectrum can now be treated within a single framework where we simultaneously resolve the ion-acoustic and plasmon mode, with a self-consistent description of collisions and screening.