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Wave packet molecular dynamics (WPMD) has recently received a lot ofattention as a computationally fast tool to study dynamical processes in warmdense matter beyond the Born-Oppenheimer approximation. These techniques,typically, employ many approximations to achieve computational efficiency whileimplementing semi-empirical scaling parameters to retain accuracy. Weinvestigate three of the main approximations ubiquitous to WPMD: a restrictedbasis set, approximations to exchange, and the lack of correlation. We examineeach of these approximations in atomic and molecular hydrogen in addition to adense hydrogen plasma. We find that the biggest improvement to WPMD comes fromcombining a two Gaussian basis with a semi-empirical correction based on thevalence-bond wave function. A single parameter scales this correction to matchexperimental pressures of dense hydrogen. Ultimately, we find thatsemi-empirical scaling parameters are necessary to correct for the mainapproximations in WPMD. However, reducing the scaling parameters for moreab-initio terms gives more accurate results and displays the underlying physicsmore readily.

An investigation into the approximations used in wave packet molecular dynamics for the study of warm dense matter