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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.
An open access version can be found in:
Official URL: http://dx.doi.org/10.1063/1.3396084
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: |
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| 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: |
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