Many-Body Effects in Aqueous Systems: Synergies Between Interaction Analysis Techniques and Force Field Development

Heindel, Joseph P.; Herman, Kristina M.; Xantheas, Sotiris S.

doi:10.1146/annurev-physchem-062422-023532

Title: Many-Body Effects in Aqueous Systems: Synergies Between Interaction Analysis Techniques and Force Field Development

Journal Article · 24 April 2023 · Annual Review of Physical Chemistry

DOI: https://doi.org/10.1146/annurev-physchem-062422-023532 · OSTI ID:1973240

Heindel, Joseph P. ^[1]; Herman, Kristina M. ^[1];

^[1]

University of Washington, Seattle, WA (United States)

Interaction analysis techniques, including the many-body expansion (MBE), symmetry-adapted perturbation theory, and energy decomposition analysis, allow for an intuitive understanding of complex molecular interactions. We review these methods by first providing a historical context for the study of many-body interactions and discussing how nonadditivities emerge from Hamiltonians containing strictly pairwise-additive interactions. We then elaborate on the synergy between these interaction analysis techniques and the development of advanced force fields aimed at accurately reproducing the Born–Oppenheimer potential energy surface. In particular, we focus on ab initio–based force fields that aim to explicitly reproduce many-body terms and are fitted to high-level electronic structure results. These force fields generally incorporate many-body effects through ( a) parameterization of distributed multipoles, ( b) explicit fitting of the MBE, ( c) inclusion of many-atom features in a neural network, and ( d) coarse-graining of many-body terms into an effective two-body term. We also discuss the emerging use of the MBE to improve the accuracy and speed of ab initio molecular dynamics.

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Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)

Grant/Contract Number:: AC05-76RL01830; AC02-05CH11231

OSTI ID:: 1973240

Report Number(s):: PNNL-SA-172776

Journal Information:: Annual Review of Physical Chemistry, Vol. 74, Issue 1; ISSN 0066-426X

Publisher:: Annual ReviewsCopyright Statement

Country of Publication:: United States

Language:: English

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