title: Using Force Matching To Determine Reactive Force Fields for Water under Extreme Thermodynamic Conditions.
abstract: We present a method for the creation of classical force fields for water under dissociative thermodynamic conditions by force matching to molecular dynamics trajectories from Kohn-Sham density functional theory (DFT). We apply our method to liquid water under dissociative conditions, where molecular lifetimes are less than 1 ps, and superionic water, where hydrogen ions diffuse at liquid-like rates through an oxygen lattice. We find that, in general, our new models are capable of accurately reproducing the structural and dynamic properties computed from DFT, as well as the molecular concentrations and lifetimes. Overall, our force-matching approach presents a relatively simple way to create classical reactive force fields for a single thermodynamic state point that largely retains the accuracy of DFT while having the potential to access experimental time and length scales.
authors.affiliation: Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory , Livermore, California 94550, United States.
authors.forename: Lucas
authors.initials: L
authors.lastname: Koziol
authors.affiliation: Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory , Livermore, California 94550, United States.
authors.forename: Laurence E
authors.initials: LE
authors.lastname: Fried
authors.affiliation: Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory , Livermore, California 94550, United States.
authors.forename: Nir
authors.identifier: 0000-0003-3052-2128
authors.initials: N
authors.lastname: Goldman