Skipping DFT-MD Equilibration with One-Component Plasma Correlations

Density functional theory molecular dynamics (DFT-MD) simulations are computationally intensive and typically involve extended thermalization phases to achieve equilibrium thermodynamic states. It was demonstrated by Feidler et al. (2022) that this thermalization phase can be skipped or shortened greatly with pre-existing simulation data, such as from auxiliary orbital-free simulations. In this work, we map the system onto the one-component plasma and leverage the approximate radial distribution functions to generate physically realistic, randomized initial configurations without additional simulations. We then carry out DFT-MD simulations of aluminum and carbon-hydrogen mixtures in the warm dense matter regime and show that our generated configurations are accurate enough to drastically reduce or even eliminate entirely the thermalization phase.