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Article: Liquid water simulations with the density fragment interaction approach
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TitleLiquid water simulations with the density fragment interaction approach
 
AuthorsHu, X2
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
2013 Impact Factor: 4.198
 
DOIhttp://dx.doi.org/10.1039/c2cp23714h
 
ISI Accession Number IDWOS:000304002300011
 
ReferencesReferences in Scopus
 
DC FieldValue
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.eissn1463-9084
 
dc.identifier.epage7709
 
dc.identifier.hkuros212087
 
dc.identifier.isiWOS:000304002300011
 
dc.identifier.issn1463-9076
2013 Impact Factor: 4.198
 
dc.identifier.issue21
 
dc.identifier.pmid22466097
 
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
 
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Author Affiliations
  1. The University of Hong Kong
  2. Duke University