title: Electronically coarse-grained model for water.
abstract: We introduce an electronically coarse-grained description of water representing all long range, many-body electronic responses via an embedded quantum oscillator. Leading-order response coefficients and gas phase electrostatic moments are exactly reproduced. Molecular dynamics, using electronic path integral sampling, shows that this framework is sufficient for a realistic liquid to emerge naturally with transferability extending further to nonambient state points and to the free water surface. The model allows the strength of many-body dispersion and polarization to be adjusted independently and these are found to have significant effects on the condensed phase.
authors.affiliation: School of Physics and Astronomy, University of Edinburgh, Mayfield Road, Edinburgh EH9 3JZ, United Kingdom.
authors.forename: A
authors.initials: A
authors.lastname: Jones
authors.forename: F
authors.initials: F
authors.lastname: Cipcigan
authors.forename: V P
authors.initials: VP
authors.lastname: Sokhan
authors.forename: J
authors.initials: J
authors.lastname: Crain
authors.forename: G J
authors.initials: GJ
authors.lastname: Martyna