We present fully quantum simulations of water from the dimer to the liquid carried out on a full-dimensional potential entirely derived from �first principles�. Our model, MB-pol, is built upon the many-body expansion of the molecular interactions. Explicit 2-body and 3-body terms are accurately fit using high-degree polynomials to CCSD(T) reference data extrapolated to the complete basis set limit. Induction contributions to non-pairwise additive interactions are taken into account using Thole-type point polarizable dipoles on all atomic sites, while long-range dispersion interactions are derived from ab initio data.

Quantum simulations of water on a CCSD(T)-level potential: From the gas to the condensed phase

246th National Meeting (2013)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.