Jump to main content
Jump to site search

Issue 21, 2012
Previous Article Next Article

Liquid water simulations with the density fragment interaction approach

Author affiliations

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.

Graphical abstract: Liquid water simulations with the density fragment interaction approach

Back to tab navigation

Supplementary files

Article information


Submitted
23 Nov 2011
Accepted
20 Feb 2012
First published
20 Feb 2012

Phys. Chem. Chem. Phys., 2012,14, 7700-7709
Article type
Paper

Liquid water simulations with the density fragment interaction approach

X. Hu, Y. Jin, X. Zeng, H. Hu and W. Yang, Phys. Chem. Chem. Phys., 2012, 14, 7700
DOI: 10.1039/C2CP23714H

Social activity

Search articles by author

Spotlight

Advertisements