A molecular dynamics framework coupled with smoothed particle hydrodynamics for quantum plasma simulations

TL;DR

This paper introduces 'Bohm SPH', a hybrid simulation framework combining molecular dynamics and smoothed particle hydrodynamics to model quantum plasmas in warm dense matter, capturing quantum effects without the Born-Oppenheimer approximation.

Contribution

It presents a new computational scheme for quantum plasma simulation that is both accurate and efficient, capable of modeling non-Gaussian wavefunctions and dynamics over ionic timescales.

Findings

Validation with hydrogen 1s wavefunction

Comparison with wave packet molecular dynamics

Demonstration of non-Gaussian wavefunction modeling

Abstract

We present a novel scheme for modelling quantum plasmas in the warm dense matter (WDM) regime via a hybrid smoothed particle hydrodynamic - molecular dynamic treatment, here referred to as 'Bohm SPH'. This treatment is founded upon Bohm's interpretation of quantum mechanics for partially degenerate fluids, does not apply the Born-Oppenheimer approximation, and is computationally tractable, capable of modelling dynamics over ionic timescales at electronic time resolution. Bohm SPH is also capable of modelling non-Gaussian electron wavefunctions. We present an overview of our methodology, validation tests of the single particle case including the hydrogen 1s wavefunction, and comparisons to simulations of a warm dense hydrogen system performed with wave packet molecular dynamics.