title: Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions.
abstract: Almost 50 years have passed from the first computer simulations of water, and a large number of molecular models have been proposed since then to elucidate the unique behavior of water across different phases. In this article, we review the recent progress in the development of analytical potential energy functions that aim at correctly representing many-body effects. Starting from the many-body expansion of the interaction energy, specific focus is on different classes of potential energy functions built upon a hierarchy of approximations and on their ability to accurately reproduce reference data obtained from state-of-the-art electronic structure calculations and experimental measurements. We show that most recent potential energy functions, which include explicit short-range representations of two-body and three-body effects along with a physically correct description of many-body effects at all distances, predict the properties of water from the gas to the condensed phase with unprecedented accuracy, thus opening the door to the long-sought "universal model" capable of describing the behavior of water under different conditions and in different environments.
authors.affiliation: Department of Chemistry, Wayne State University , Detroit, Michigan 48202, United States.
authors.forename: Gerardo Andrés
authors.initials: GA
authors.lastname: Cisneros
authors.affiliation: Science Institute, University of Iceland , VR-III, 107, Reykjavik, Iceland.|Department of Physics, Albanova, Stockholm University , S-106 91 Stockholm, Sweden.
authors.forename: Kjartan Thor
authors.initials: KT
authors.lastname: Wikfeldt
authors.affiliation: Department of Chemistry, Linköping University , SE-581 83 Linköping, Sweden.
authors.forename: Lars
authors.initials: L
authors.lastname: Ojamäe
authors.affiliation: Department of Chemistry, The University of Utah , Salt Lake City, Utah 84112-0850, United States.
authors.forename: Jibao
authors.initials: J
authors.lastname: Lu
authors.affiliation: Lehrstuhl Physikalische Chemie II, Ruhr-Universität Bochum , 44801 Bochum, Germany.
authors.forename: Yao
authors.initials: Y
authors.lastname: Xu
authors.affiliation: Department of Chemistry, Wayne State University , Detroit, Michigan 48202, United States.
authors.forename: Hedieh
authors.initials: H
authors.lastname: Torabifard
authors.affiliation: Engineering Laboratory, University of Cambridge , Trumpington Street, Cambridge CB21PZ, United Kingdom.
authors.forename: Albert P
authors.initials: AP
authors.lastname: Bartók
authors.affiliation: Engineering Laboratory, University of Cambridge , Trumpington Street, Cambridge CB21PZ, United Kingdom.
authors.forename: Gábor
authors.initials: G
authors.lastname: Csányi
authors.affiliation: Department of Chemistry, The University of Utah , Salt Lake City, Utah 84112-0850, United States.
authors.forename: Valeria
authors.initials: V
authors.lastname: Molinero
authors.affiliation: Department of Chemistry and Biochemistry, University of California San Diego , La Jolla, California 92093, United States.
authors.forename: Francesco
authors.initials: F
authors.lastname: Paesani
mesh_terms: D003198:Computer Simulation; D008958:Models, Molecular; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water