Molecular Dynamics Simulations with Long-Range Interactions

Johannes Roth (), Philipp Beck (), Peter Brommer (), Andreas Chatzopoulos (), Franz Gähler (), Stephen Hocker (), Siegfried Schmauder () and Hans-Rainer Trebin ()
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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

A chapter in High Performance Computing in Science and Engineering ‘13, 2013, pp 141-154 from Springer

Abstract: 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.

Keywords: Variable Charge; Vibrational Density; Ewald Summation; Silica SiO2; Bond Angle Distribution (search for similar items in EconPapers)
Date: 2013
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DOI: 10.1007/978-3-319-02165-2_11

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