Electronically Coarse-Grained Model for Water

A. Jones, F. Cipcigan, V. P. Sokhan, J. Crain, and G. J. Martyna
Phys. Rev. Lett. 110, 227801 – Published 31 May 2013
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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.

  • Received 12 December 2012

DOI:https://doi.org/10.1103/PhysRevLett.110.227801

© 2013 American Physical Society

Authors & Affiliations

A. Jones1,2, F. Cipcigan1, V. P. Sokhan2, J. Crain1,2, and G. J. Martyna3

  • 1School of Physics and Astronomy, University of Edinburgh, Mayfield Road, Edinburgh EH9 3JZ, United Kingdom
  • 2National Physical Laboratory, Hampton Road, Teddington, Middlesex TW11 0LW, United Kingdom
  • 3IBM T. J. Watson Research Center, Yorktown Heights, New York 10598, USA

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Issue

Vol. 110, Iss. 22 — 31 May 2013

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