ePubs
The open archive for STFC research publications
Home
About ePubs
Content Policies
News
Help
Privacy/Cookies
Suggest an Enhancement
Contact ePubs
Full Record Details
Persistent URL
http://purl.org/net/epubs/work/65820
Record Status
Checked
Record Id
65820
Title
Electronically coarse-grained model for water
Contributors
A Jones
,
F Cipcigan
,
VP Sokhan
,
J Crain
,
GJ Martyna
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 non-ambient 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.
Organisation
STFC
,
HC
Keywords
water
,
Physics
,
coarse grained model
Funding Information
Related Research Object(s):
Language
English (EN)
Type
Details
URI(s)
Local file(s)
Year
Journal Article
Phys Rev Lett
110 (2013): 227801.
doi:10.1103/PhysRevLett.110.227801
2013
Showing record 1 of 1
Recent Additions
Browse Organisations
Browse Journals/Series
Login to add & manage publications and access information for OA publishing
Username:
Password:
Useful Links
Chadwick & RAL Libraries
SHERPA FACT
SHERPA RoMEO
SHERPA JULIET
Google Scholar