Two of the most challenging problems at the intersection of electronic structure theory and molecular dynamics simulations are the accurate representation of molecular interactions and the development of reduced-scaling algorithms applicable to large systems. To some extent, these two problems are antithetical, since the accurate calculation of non-covalent interactions typically requires correlated methods whose computational scaling with respect to system size precludes the application of these methods to large systems. Here, I will describe our efforts to overcome these limitations through the development of data-driven molecular models based on many-body expansions of interaction energies. I will then discuss the accuracy and predictive ability of these many-body models in the context of molecular modeling of aqueous solutions, with a particular focus on the relationships between structural/dynamical properties and vibrational spectra.

Data-driven, many-body molecular models with chemical and spectroscopy accuracy

2019 Spring National Meeting

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