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Molecular Dynamics Simulations with Long-Range Interactions

In: High Performance Computing in Science and Engineering ‘13

Author

Listed:
  • Johannes Roth

    (Universität Stuttgart, Institut für Funktionelle Materalien und Quantentechnologien)

  • Philipp Beck

    (Universität Stuttgart, Institut für Funktionelle Materalien und Quantentechnologien)

  • Peter Brommer

    (University of Warwick, Department of Physics)

  • Andreas Chatzopoulos

    (Universität Stuttgart, Institut für Funktionelle Materalien und Quantentechnologien)

  • Franz Gähler

    (Universität Bielefeld, Fakultät für Mathematik)

  • Stephen Hocker

    (Universität Stuttgart, Institut für Materialprüfung, Werkstoffkunde und Festigkeitslehre)

  • Siegfried Schmauder

    (Universität Stuttgart, Institut für Materialprüfung, Werkstoffkunde und Festigkeitslehre)

  • Hans-Rainer Trebin

    (Universität Stuttgart, Institut für Funktionelle Materalien und Quantentechnologien)

Abstract

The Wolf summation (Wolf et al., J. Chem. Phys. 110, 8254 (1999)), an order O(N) method for the calculation of long-range interactions, has been adapted successfully to the simulation of metal oxides. We present the combination of the method with the Tangney–Scandolo model for polarizable oxygen and the Streitz–Mintmire model for variable charges at metal oxide–metal interfaces. The methods have been implemented successfully in our molecular dynamics package IMD and applied to the structure of several metal oxides. The new methods allow for the simulation of cracks in oxides and the study of the flexoelectricity effect.

Suggested Citation

  • Johannes Roth & Philipp Beck & Peter Brommer & Andreas Chatzopoulos & Franz Gähler & Stephen Hocker & Siegfried Schmauder & Hans-Rainer Trebin, 2013. "Molecular Dynamics Simulations with Long-Range Interactions," Springer Books, in: Wolfgang E. Nagel & Dietmar H. Kröner & Michael M. Resch (ed.), High Performance Computing in Science and Engineering ‘13, edition 127, pages 141-154, Springer.
    • Handle: RePEc:spr:sprchp:978-3-319-02165-2_11
    DOI: 10.1007/978-3-319-02165-2_11
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