Molecular Dynamics in the Presence of External Electric Fields

In this chapter, non-equilibrium molecular-dynamics (NEMD) simulation in the presence of external electric fields (EEFs) will be discussed, including time-varying and electromagnetic fields. In particular, recent progress in field-driven ab initio molecular dynamics shall be reviewed, as well advances in NEMD using empirical potentials, as well as the utility and potential impact and prospects for exploitation of such simulations for real-world and industrial end use (such as understanding chemical reactivity).