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- Publisher Website: 10.1039/c2cp23714h
- Scopus: eid_2-s2.0-84861169079
- PMID: 22466097
- WOS: WOS:000304002300011
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Article: Liquid water simulations with the density fragment interaction approach
Title | Liquid water simulations with the density fragment interaction approach |
---|---|
Authors | |
Issue Date | 2012 |
Publisher | Royal 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? |
Abstract | We 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 Identifier | http://hdl.handle.net/10722/168629 |
ISSN | 2023 Impact Factor: 2.9 2023 SCImago Journal Rankings: 0.721 |
ISI Accession Number ID | |
References |
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Hu, X | en_US |
dc.contributor.author | Jin, Y | en_US |
dc.contributor.author | Zeng, X | en_US |
dc.contributor.author | Hu, H | en_US |
dc.contributor.author | Yang, W | en_US |
dc.date.accessioned | 2012-10-08T03:21:47Z | - |
dc.date.available | 2012-10-08T03:21:47Z | - |
dc.date.issued | 2012 | en_US |
dc.identifier.citation | Physical Chemistry Chemical Physics, 2012, v. 14 n. 21, p. 7700-7709 | en_US |
dc.identifier.issn | 1463-9076 | en_US |
dc.identifier.uri | http://hdl.handle.net/10722/168629 | - |
dc.description.abstract | We 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.language | eng | en_US |
dc.publisher | Royal Society of Chemistry. The Journal's web site is located at http://www.rsc.org/pccp | en_US |
dc.relation.ispartof | Physical Chemistry Chemical Physics | en_US |
dc.title | Liquid water simulations with the density fragment interaction approach | en_US |
dc.type | Article | en_US |
dc.identifier.email | Hu, H:haohu@hku.hk | en_US |
dc.identifier.authority | Hu, H=rp00707 | en_US |
dc.description.nature | link_to_subscribed_fulltext | en_US |
dc.identifier.doi | 10.1039/c2cp23714h | en_US |
dc.identifier.pmid | 22466097 | - |
dc.identifier.scopus | eid_2-s2.0-84861169079 | en_US |
dc.identifier.hkuros | 212087 | - |
dc.relation.references | http://www.scopus.com/mlt/select.url?eid=2-s2.0-84861169079&selection=ref&src=s&origin=recordpage | en_US |
dc.identifier.volume | 14 | en_US |
dc.identifier.issue | 21 | en_US |
dc.identifier.spage | 7700 | en_US |
dc.identifier.epage | 7709 | en_US |
dc.identifier.eissn | 1463-9084 | - |
dc.identifier.isi | WOS:000304002300011 | - |
dc.publisher.place | United Kingdom | en_US |
dc.identifier.scopusauthorid | Hu, X=12782008400 | en_US |
dc.identifier.scopusauthorid | Jin, Y=55220454100 | en_US |
dc.identifier.scopusauthorid | Zeng, X=7403247770 | en_US |
dc.identifier.scopusauthorid | Hu, H=7404097564 | en_US |
dc.identifier.scopusauthorid | Yang, W=7407757509 | en_US |
dc.identifier.citeulike | 10668417 | - |
dc.identifier.issnl | 1463-9076 | - |