The accuracy of ab initio calculations without ab initio calculations for charged systems: Kriging predictions of atomistic properties for ions in aqueous solutions

• Published in: The Journal of chemical physics Vol. 148; no. 24; p. 241724
• Main Authors: Di Pasquale, Nicodemo, Davie, Stuart J, Popelier, Paul L A
• Format: Journal Article
• Language: English
• Published: United States 28.06.2018
• ISSN: 1089-7690
• DOI: 10.1063/1.5022174

Using the machine learning method kriging, we predict the energies of atoms in ion-water clusters, consisting of either Cl or Na surrounded by a number of water molecules (i.e., without Na Cl interaction). These atomic energies are calculated following the topological energy partitioning method called Interacting Quantum Atoms (IQAs). Kriging predicts atomic properties (in this case IQA energies) by a model that has been trained over a small set of geometries with known property values. The results presented here are part of the development of an advanced type of force field, called FFLUX, which offers quantum mechanical information to molecular dynamics simulations without the limiting computational cost of ab initio calculations. The results reported for the prediction of the IQA components of the energy in the test set exhibit an accuracy of a few kJ/mol, corresponding to an average error of less than 5%, even when a large cluster of water molecules surrounding an ion is considered. Ions represent an important chemical system and this work shows that they can be correctly taken into account in the framework of the FFLUX force field.