title: Next-Generation Force Fields from Symmetry-Adapted Perturbation Theory.
abstract: Symmetry-adapted perturbation theory (SAPT) provides a unique set of advantages for parameterizing next-generation force fields from first principles. SAPT provides a direct, basis-set superposition error free estimate of molecular interaction energies, a physically intuitive energy decomposition, and a seamless transition to an asymptotic picture of intermolecular interactions. These properties have been exploited throughout the literature to develop next-generation force fields for a variety of applications, including classical molecular dynamics simulations, crystal structure prediction, and quantum dynamics/spectroscopy. This review provides a brief overview of the formalism and theory of SAPT, along with a practical discussion of the various methodologies utilized to parameterize force fields from SAPT calculations. It also highlights a number of applications of SAPT-based force fields for chemical systems of particular interest. Finally, the review ends with a brief outlook on the future opportunities and challenges that remain for next-generation force fields based on SAPT.
authors.affiliation: Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin-Madison, Madison, Wisconsin 53706; email: schmidt@chem.wisc.edu.
authors.forename: Jesse G
authors.initials: JG
authors.lastname: McDaniel
authors.affiliation: Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin-Madison, Madison, Wisconsin 53706; email: schmidt@chem.wisc.edu.
authors.forename: J R
authors.initials: JR
authors.lastname: Schmidt
keywords: energy decomposition; many-body interactions; molecular dynamics