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- W2060013804 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." @default.
- W2060013804 created "2016-06-24" @default.
- W2060013804 creator A5012313601 @default.
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- W2060013804 creator A5019365851 @default.
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- W2060013804 date "2012-01-01" @default.
- W2060013804 modified "2023-10-17" @default.
- W2060013804 title "Liquid water simulations with the density fragment interaction approach" @default.
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- W2060013804 doi "https://doi.org/10.1039/c2cp23714h" @default.
- W2060013804 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/3856182" @default.
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