CHAPTER 8: Molecular Dynamics in the Presence of External Electric Fields
Published:05 Mar 2021
N. J. English, in Effects of Electric Fields on Structure and Reactivity: New Horizons in Chemistry, ed. S. Shaik and T. Stuyver, The Royal Society of Chemistry, 2021, pp. 263-316.
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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).