ePubs

The open archive for STFC research publications

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