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Ab initio based polarizable force field generation and application to liquid silica and magnesia
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Beck, Philipp, Brommer, Peter, Roth, Johannes and Trebin, Hans-Rainer (2011) Ab initio based polarizable force field generation and application to liquid silica and magnesia. The Journal of Chemical Physics, Volume 135 (Number 23). Article number 194109. doi:10.1063/1.3668603
An open access version can be found in:
Official URL: http://dx.doi.org/10.1063/1.3668603
Abstract
We extend the program potfit, which generates effective atomic interaction potentials from ab initio data, to electrostatic interactions and induced dipoles. The potential parametrization algorithm uses the Wolf direct, pairwise summation method with spherical truncation. The polarizability of oxygen atoms is modeled with the Tangney-Scandolo interatomic force field approach. Due to the Wolf summation, the computational effort in simulation scales linearly in the number of particles, despite the presence of electrostatic interactions. Thus, this model allows to perform large-scale molecular dynamics simulations of metal oxides with realistic potentials. Details of the implementation are given, and the generation of potentials for SiO2 and MgO is demonstrated. The approach is validated by simulations of microstructural, thermodynamic, and vibrational properties of liquid silica and magnesia.
| Item Type: | Journal Article | ||||||||
|---|---|---|---|---|---|---|---|---|---|
| Subjects: | Q Science > QC Physics | ||||||||
| Divisions: | Faculty of Science > Engineering | ||||||||
| Journal or Publication Title: | The Journal of Chemical Physics | ||||||||
| Publisher: | American Institute of Physics | ||||||||
| ISSN: | 0021-9606 | ||||||||
| Official Date: | 20 December 2011 | ||||||||
| Dates: |
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| Volume: | Volume 135 | ||||||||
| Number: | Number 23 | ||||||||
| Article Number: | Article number 194109 | ||||||||
| DOI: | 10.1063/1.3668603 | ||||||||
| Status: | Peer Reviewed | ||||||||
| Publication Status: | Published | ||||||||
| Access rights to Published version: | Restricted or Subscription Access | ||||||||
| Open Access Version: |
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