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Persistent URL http://purl.org/net/epubs/work/65820
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Record Id 65820
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 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
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Language English (EN)
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Journal Article Phys Rev Lett 110 (2013): 227801. doi:10.1103/PhysRevLett.110.227801 2013