Kinetic theory molecular dynamics; numerical considerations

Typical numerical simulations of dense plasmas are limited by either an inability to treat the dynamical quantum evolution of the electrons or a difficulty with strongly-coupled ions. Yet these different physics problems are individually well-treated by particular approximations. Kinetic theory molecular dynamics (KTMD) is a hybrid approach that treats electrons via kinetic theory (KT) and ions with molecular dynamics (MD). We present a derivation suitable for classical plasmas and specialize to the Vlasov or mean-field case. In addition, we consider the limit of adiabatic electron dynamics, where the problem reduces to the Poisson–Boltzmann (PB) equations coupled to MD. An exploration of practical ways to implement KTMD within an existing MD framework. The initial goal is to develop computationally efficient solutions of the PB problem, suitable for large-scale PB or Thomas-Fermi MD simulations.