Pseudoatom molecular dynamics

Abstract

A new approach to simulating warm and hot dense matter that combines density functional theory based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The new method, which we call pseudoatom molecular dynamics (PAMD), can be applied to single or multi-component plasmas. It gives equation of state and self-diffusion coefficients with an accuracy comparable to ab-initio simulations but is computationally much more efficient.

5 pages, 5 figures

References in corpus (3)

• Probing the interiors of the ice giants: Shock compression of water to 700 GPa and 3.8 g/ccm
• Fast and accurate quantum molecular dynamics of dense plasmas across temperature regimes
• An integral equation model for warm and hot dense mixtures

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• Effect of Ionic Disorder on the Principal Shock Hugoniot
• Random-walk shielding-potential viscosity model for warm dense metals
• Physics-enhanced neural networks for equation-of-state calculations