Development of a new quantum trajectory molecular dynamics framework

TL;DR

This paper introduces a novel quantum trajectory molecular dynamics framework that models elongated wave packets and incorporates long-range Coulomb interactions, improving the simulation of dense plasmas and electronic properties.

Contribution

It presents a generalized wave packet model with anisotropic elongation and a new Ewald summation, enhancing accuracy in quantum plasma simulations.

Findings

15% increase in DC conductivity of dense hydrogen with the new model

Good parallel scalability with near-linear scaling in particle number

Differences mainly observed in electronic subsystem properties

Abstract

An extension to the wave packet description of quantum plasmas is presented, where the wave packet can be elongated in arbitrary directions. A generalised Ewald summation is constructed for the wave packet models accounting for long-range Coulomb interactions and fermionic effects are approximated by purpose-built Pauli potentials, self-consistent with the wave packets used. We demonstrate its numerical implementation with good parallel support and close to linear scaling in particle number, used for comparisons with the more common wave packet employing isotropic states. Ground state and thermal properties are compared between the models with differences occurring primarily in the electronic subsystem. Especially, the electrical conductivity of dense hydrogen is investigated where a 15% increase in DC conductivity can be seen in our wave packet model compared to other models.