Next-Generation Force Fields from Symmetry-Adapted Perturbation Theory

TitleNext-Generation Force Fields from Symmetry-Adapted Perturbation Theory
Publication TypeBook Chapter
Year of Publication2016
AuthorsMcDaniel, JG, Schmidt, JR
EditorJohnson, MA, Martinez, TJ
Book TitleAnnual Review of Physical Chemistry
Volume67
Pagination467-488
PublisherAnnual Reviews
CityPalo Alto
ISBN Number0066-426X<br/>978-0-8243-1067-7
KeywordsAB-INITIO, AROMATIC-HYDROCARBONS, CALCULATIONS, Chemistry, Physical, DENSITY-FUNCTIONAL THEORY, DER-WAALS-COMPLEXES, DISTRIBUTED MULTIPOLE ANALYSIS, energy decomposition, molecular dynamics, many-body interactions, INTERMOLECULAR INTERACTION ENERGIES, IPOT C, 1993, JOURNAL OF PHYSICAL CHEMISTRY, V97, P6628, KOHN-SHAM, LLOT C, 1992, MOLECULAR PHYSICS, V77, P439, METAL-ORGANIC FRAMEWORKS, ORBITALS, PHASE-EQUILIBRIA, POLYCYCLIC, POTENTIAL-ENERGY SURFACE, PREDICTIONS, TCHELL JBO, 1990, JOURNAL OF COMPUTATIONAL CHEMISTRY, V11, P1217
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.

DOI10.1146/annurev-physchem-040215-112047