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Direct Wolf summation of a polarizable force field for silica

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Brommer, Peter, Beck, Philipp, Chatzopoulos, Andreas, Gähler , Franz, Roth, Johannes and Trebin, Hans-Rainer (2010) Direct Wolf summation of a polarizable force field for silica. The Journal of Chemical Physics, Volume 132 (Number 19). Article number 194109. doi:10.1063/1.3396084 ISSN 0021-9606.

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Official URL: http://dx.doi.org/10.1063/1.3396084

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Abstract

We extend the Wolf direct, pairwise r(-1) summation method with spherical truncation to dipolar interactions in silica. The Tangney-Scandolo interatomic force field for silica takes regard of polarizable oxygen atoms whose dipole moments are determined by iteration to a self-consistent solution. With Wolf summation, the computational effort scales linearly in the system size and can easily be distributed among many processors, thus making large-scale simulations of dipoles possible. The details of the implementation are explained. The approach is validated by estimations of the error term and simulations of microstructural and thermodynamic properties of silica.

Item Type: Journal Article
Subjects: Q Science > QC Physics
Divisions: Faculty of Science, Engineering and Medicine > Engineering > Engineering
Journal or Publication Title: The Journal of Chemical Physics
Publisher: American Institute of Physics
ISSN: 0021-9606
Official Date: 19 May 2010
Dates:
DateEvent
19 May 2010Published
26 March 2010Accepted
9 February 2010Submitted
Volume: Volume 132
Number: Number 19
Article Number: Article number 194109
DOI: 10.1063/1.3396084
Status: Peer Reviewed
Publication Status: Published
Open Access Version:
  • ArXiv

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