Article: Liquid water simulations with the density fragment interaction approach

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TitleLiquid water simulations with the density fragment interaction approach
AuthorsHu, X
Jin, Y1
Zeng, X2
Hu, H1
Yang, W2
Issue Date2012
PublisherRoyal Society of Chemistry. The Journal's web site is located at http://www.rsc.org/pccp
CitationPhysical Chemistry Chemical Physics, 2012, v. 14 n. 21, p. 7700-7709 [How to Cite?]
DOI: http://dx.doi.org/10.1039/c2cp23714h
AbstractWe reformulate the density fragment interaction (DFI) approach [Fujimoto and Yang, J. Chem. Phys., 2008, 129, 054102.] to achieve linear-scaling quantum mechanical calculations for large molecular systems. Two key approximations are developed to improve the efficiency of the DFI approach and thus enable the calculations for large molecules: the electrostatic interactions between fragments are computed efficiently by means of polarizable electrostatic- potential-fitted atomic charges; and frozen fragment pseudopotentials, similar to the effective fragment potentials that can be fitted from interactions between small molecules, are employed to take into account the Pauli repulsion effect among fragments. Our reformulated and parallelized DFI method demonstrates excellent parallel performance based on the benchmarks for the system of 256 water molecules. Molecular dynamics simulations for the structural properties of liquid water also show a qualitatively good agreement with experimental measurements including the heat capacity, binding energy per water molecule, and the radial distribution functions of atomic pairs of O-O, O-H, and H-H. With this approach, large-scale quantum mechanical simulations for water and other liquids become feasible. © 2012 the Owner Societies.
ISSN1463-9076
2011 Impact Factor: 3.573
2011 SCImago Journal Rankings: 0.304
DOIhttp://dx.doi.org/10.1039/c2cp23714h
ReferencesReferences in Scopus
DC Field
Value
dc.contributor.authorHu, X
dc.contributor.authorJin, Y
dc.contributor.authorZeng, X
dc.contributor.authorHu, H
dc.contributor.authorYang, W
dc.date.accessioned2012-10-08T03:21:47Z
dc.date.available2012-10-08T03:21:47Z
dc.date.issued2012
dc.description.abstractWe reformulate the density fragment interaction (DFI) approach [Fujimoto and Yang, J. Chem. Phys., 2008, 129, 054102.] to achieve linear-scaling quantum mechanical calculations for large molecular systems. Two key approximations are developed to improve the efficiency of the DFI approach and thus enable the calculations for large molecules: the electrostatic interactions between fragments are computed efficiently by means of polarizable electrostatic- potential-fitted atomic charges; and frozen fragment pseudopotentials, similar to the effective fragment potentials that can be fitted from interactions between small molecules, are employed to take into account the Pauli repulsion effect among fragments. Our reformulated and parallelized DFI method demonstrates excellent parallel performance based on the benchmarks for the system of 256 water molecules. Molecular dynamics simulations for the structural properties of liquid water also show a qualitatively good agreement with experimental measurements including the heat capacity, binding energy per water molecule, and the radial distribution functions of atomic pairs of O-O, O-H, and H-H. With this approach, large-scale quantum mechanical simulations for water and other liquids become feasible. © 2012 the Owner Societies.
dc.description.natureLink_to_subscribed_fulltext
dc.identifier.citationPhysical Chemistry Chemical Physics, 2012, v. 14 n. 21, p. 7700-7709 [How to Cite?]
DOI: http://dx.doi.org/10.1039/c2cp23714h
dc.identifier.citeulike10668417
dc.identifier.doihttp://dx.doi.org/10.1039/c2cp23714h
dc.identifier.epage7709
dc.identifier.hkuros212087
dc.identifier.issn1463-9076
2011 Impact Factor: 3.573
2011 SCImago Journal Rankings: 0.304
dc.identifier.issue21
dc.identifier.scopuseid_2-s2.0-84861169079
dc.identifier.spage7700
dc.identifier.urihttp://hdl.handle.net/10722/168629
dc.identifier.volume14
dc.languageeng
dc.publisherRoyal Society of Chemistry. The Journal's web site is located at http://www.rsc.org/pccp
dc.publisher.placeUnited Kingdom
dc.relation.ispartofPhysical Chemistry Chemical Physics
dc.relation.referencesReferences in Scopus
dc.titleLiquid water simulations with the density fragment interaction approach
dc.typeArticle
Author Affiliations
  1. The University of Hong Kong
  2. Duke University