Two of the most challenging problems at the intersection of electronic structure theory and molecular dynamics simulations are the accurate representation of intermolecular 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, post-Hartree-Fock methods whose computational scaling with respect to system size precludes the application of these methods to large systems. We will describe recent advances in the development and application of our data-driven many-body models for realistic computer simulations of various molecular systems from the gas to the condensed phase.

Data-driven many-body models for realistic simulations from the gas to the condensed phase

ACS Fall 2021

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