Electronically coarse-grained model for water

Jason Crain, Glenn J. Martyna, Andrew Jones, Vladimir Sokhan

Research output: Contribution to journalArticlepeer-review

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.
Original languageEnglish
Article number227801
Number of pages5
JournalPhysical Review Letters
Volume110
Issue number22
Early online date31 May 2013
DOIs
Publication statusPublished - 31 May 2013

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