title: Many-Body Interactions in Ice.
abstract: Many-body effects in ice are investigated through a systematic analysis of the lattice energies of several proton ordered and disordered phases, which are calculated with different flexible water models, ranging from pairwise additive (q-TIP4P/F) to polarizable (TTM3-F and AMOEBA) and explicit many-body (MB-pol) potential energy functions. Comparisons with available experimental and diffusion Monte Carlo data emphasize the importance of an accurate description of the individual terms of the many-body expansion of the interaction energy between water molecules for the correct prediction of the energy ordering of the ice phases. Further analysis of the MB-pol results, in terms of fundamental energy contributions, demonstrates that the differences in lattice energies between different ice phases are sensitively dependent on the subtle balance between short-range two-body and three-body interactions, many-body induction, and dispersion energy. By correctly reproducing many-body effects at both short range and long range, it is found that MB-pol accurately predicts the energetics of different ice phases, which provides further support for the accuracy of MB-pol in representing the properties of water from the gas to the condensed phase.
authors.affiliation: Department of Chemistry and Biochemistry, University of California-San Diego , La Jolla, California 92093, United States.
authors.forename: C Huy
authors.initials: CH
authors.lastname: Pham
authors.affiliation: Department of Chemistry and Biochemistry, University of California-San Diego , La Jolla, California 92093, United States.
authors.forename: Sandeep K
authors.initials: SK
authors.lastname: Reddy
authors.affiliation: Department of Chemistry and Biochemistry, University of California-San Diego , La Jolla, California 92093, United States.
authors.forename: Karl
authors.initials: K
authors.lastname: Chen
authors.affiliation: Leadership Computing Facility, Argonne National Laboratory , 9700 South Cass Avenue, Argonne, Illinois 60439, United States.
authors.forename: Chris
authors.identifier: http://orcid.org/0000-0001-8432-0658
authors.initials: C
authors.lastname: Knight
authors.affiliation: Department of Chemistry and Biochemistry, University of California-San Diego , La Jolla, California 92093, United States.
authors.forename: Francesco
authors.identifier: http://orcid.org/0000-0002-4451-1203
authors.initials: F
authors.lastname: Paesani