Direct Wolf summation of a polarizable force field for silica

Details Direct Wolf summation of a polarizable force field for silica Direct Wolf summation of a polarizable force field for silica

2010-02-11

arxiv.org/abs/1002.2350v3

J. Chem. Phys. 132 (2010), 194109

Physics

Condensed Matter

Materials Science

See http://link.aip.org/link/?JCP/132/194109 - 8 pages, 6 figures. Changes in v3: Copyright notice added, minor typographical

Scientific paper

10.1063/1.3396084

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.

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