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Liquid water simulations with the density fragment interaction approach.

Publication ,  Journal Article
Hu, X; Jin, Y; Zeng, X; Hu, H; Yang, W
Published in: Physical chemistry chemical physics : PCCP
June 2012

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.

Duke Scholars

Published In

Physical chemistry chemical physics : PCCP

DOI

EISSN

1463-9084

ISSN

1463-9076

Publication Date

June 2012

Volume

14

Issue

21

Start / End Page

7700 / 7709

Related Subject Headings

  • Water
  • Static Electricity
  • Quantum Theory
  • Oxygen
  • Molecular Dynamics Simulation
  • Hydrogen
  • Dimerization
  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering
 

Citation

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MLA
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Hu, X., Jin, Y., Zeng, X., Hu, H., & Yang, W. (2012). Liquid water simulations with the density fragment interaction approach. Physical Chemistry Chemical Physics : PCCP, 14(21), 7700–7709. https://doi.org/10.1039/c2cp23714h
Hu, Xiangqian, Yingdi Jin, Xiancheng Zeng, Hao Hu, and Weitao Yang. “Liquid water simulations with the density fragment interaction approach.Physical Chemistry Chemical Physics : PCCP 14, no. 21 (June 2012): 7700–7709. https://doi.org/10.1039/c2cp23714h.
Hu X, Jin Y, Zeng X, Hu H, Yang W. Liquid water simulations with the density fragment interaction approach. Physical chemistry chemical physics : PCCP. 2012 Jun;14(21):7700–9.
Hu, Xiangqian, et al. “Liquid water simulations with the density fragment interaction approach.Physical Chemistry Chemical Physics : PCCP, vol. 14, no. 21, June 2012, pp. 7700–09. Epmc, doi:10.1039/c2cp23714h.
Hu X, Jin Y, Zeng X, Hu H, Yang W. Liquid water simulations with the density fragment interaction approach. Physical chemistry chemical physics : PCCP. 2012 Jun;14(21):7700–7709.
Journal cover image

Published In

Physical chemistry chemical physics : PCCP

DOI

EISSN

1463-9084

ISSN

1463-9076

Publication Date

June 2012

Volume

14

Issue

21

Start / End Page

7700 / 7709

Related Subject Headings

  • Water
  • Static Electricity
  • Quantum Theory
  • Oxygen
  • Molecular Dynamics Simulation
  • Hydrogen
  • Dimerization
  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering