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Article: Liquid water simulations with the density fragment interaction approach

TitleLiquid water simulations with the density fragment interaction approach
Authors
Issue Date2012
PublisherRoyal Society of Chemistry. The Journal's web site is located at http://www.rsc.org/pccp
Citation
Physical Chemistry Chemical Physics, 2012, v. 14 n. 21, p. 7700-7709 How to Cite?
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.
Persistent Identifierhttp://hdl.handle.net/10722/168629
ISSN
2015 Impact Factor: 4.449
2015 SCImago Journal Rankings: 1.836
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorHu, Xen_US
dc.contributor.authorJin, Yen_US
dc.contributor.authorZeng, Xen_US
dc.contributor.authorHu, Hen_US
dc.contributor.authorYang, Wen_US
dc.date.accessioned2012-10-08T03:21:47Z-
dc.date.available2012-10-08T03:21:47Z-
dc.date.issued2012en_US
dc.identifier.citationPhysical Chemistry Chemical Physics, 2012, v. 14 n. 21, p. 7700-7709en_US
dc.identifier.issn1463-9076en_US
dc.identifier.urihttp://hdl.handle.net/10722/168629-
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.en_US
dc.languageengen_US
dc.publisherRoyal Society of Chemistry. The Journal's web site is located at http://www.rsc.org/pccpen_US
dc.relation.ispartofPhysical Chemistry Chemical Physicsen_US
dc.titleLiquid water simulations with the density fragment interaction approachen_US
dc.typeArticleen_US
dc.identifier.emailHu, H:haohu@hku.hken_US
dc.identifier.authorityHu, H=rp00707en_US
dc.description.naturelink_to_subscribed_fulltexten_US
dc.identifier.doi10.1039/c2cp23714hen_US
dc.identifier.pmid22466097-
dc.identifier.scopuseid_2-s2.0-84861169079en_US
dc.identifier.hkuros212087-
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-84861169079&selection=ref&src=s&origin=recordpageen_US
dc.identifier.volume14en_US
dc.identifier.issue21en_US
dc.identifier.spage7700en_US
dc.identifier.epage7709en_US
dc.identifier.eissn1463-9084-
dc.identifier.isiWOS:000304002300011-
dc.publisher.placeUnited Kingdomen_US
dc.identifier.scopusauthoridHu, X=12782008400en_US
dc.identifier.scopusauthoridJin, Y=55220454100en_US
dc.identifier.scopusauthoridZeng, X=7403247770en_US
dc.identifier.scopusauthoridHu, H=7404097564en_US
dc.identifier.scopusauthoridYang, W=7407757509en_US
dc.identifier.citeulike10668417-

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