Direct Wolf summation of a polarizable force field for silica

Brommer P, Beck P, Chatzopoulos A, Gähler F, Roth J, Trebin H-R (2010)
JOURNAL OF CHEMICAL PHYSICS 132(19): 194109.

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Zeitschriftenaufsatz | Veröffentlicht | Englisch
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Abstract / Bemerkung
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. (C) 2010 American Institute of Physics. [doi:10.1063/1.3396084]
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Zeitschriftentitel
JOURNAL OF CHEMICAL PHYSICS
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132
Zeitschriftennummer
19
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194109
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Brommer P, Beck P, Chatzopoulos A, Gähler F, Roth J, Trebin H-R. Direct Wolf summation of a polarizable force field for silica. JOURNAL OF CHEMICAL PHYSICS. 2010;132(19):194109.
Brommer, P., Beck, P., Chatzopoulos, A., Gähler, F., Roth, J., & Trebin, H. - R. (2010). Direct Wolf summation of a polarizable force field for silica. JOURNAL OF CHEMICAL PHYSICS, 132(19), 194109. doi:10.1063/1.3396084
Brommer, P., Beck, P., Chatzopoulos, A., Gähler, F., Roth, J., and Trebin, H. - R. (2010). Direct Wolf summation of a polarizable force field for silica. JOURNAL OF CHEMICAL PHYSICS 132, 194109.
Brommer, P., et al., 2010. Direct Wolf summation of a polarizable force field for silica. JOURNAL OF CHEMICAL PHYSICS, 132(19), p 194109.
P. Brommer, et al., “Direct Wolf summation of a polarizable force field for silica”, JOURNAL OF CHEMICAL PHYSICS, vol. 132, 2010, pp. 194109.
Brommer, P., Beck, P., Chatzopoulos, A., Gähler, F., Roth, J., Trebin, H.-R.: Direct Wolf summation of a polarizable force field for silica. JOURNAL OF CHEMICAL PHYSICS. 132, 194109 (2010).
Brommer, Peter, Beck, Philipp, Chatzopoulos, Andreas, Gähler, Franz, Roth, Johannes, and Trebin, Hans-Rainer. “Direct Wolf summation of a polarizable force field for silica”. JOURNAL OF CHEMICAL PHYSICS 132.19 (2010): 194109.

8 Zitationen in Europe PMC

Daten bereitgestellt von Europe PubMed Central.

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