Development of a new Quantum Trajectory Molecular Dynamics Framework

The dynamic properties of a warm dense matter (WDM) system is strongly influenced by electron dynamics. Therefore, there is a need for computational methods which explicitly treat the electron dynamics, while still scalable and independent on any equilibrium assumptions, for the ability to model ongoing experimental efforts. We present an extension of the wave packet molecular dynamic scheme, where the electron state has an arbitrary Gaussian form, increasing the degree of freedom in the model and allowing for anisotropy in collisional dynamics and molecular bonds. The model employs a generalised scheme for the computation of short-range interactions, Ewald summation and Pauli interactions. The highly parallelised molecular dynamics framework LAMMPS has been utilized for the implementation of the model, with the intention to allow investigations of larger-scale systems. We present both ground state as well as the thermodynamic properties of the model, specialising in hydrogen systems.