Structural Relaxation Made Simple

Erik Bitzek, Pekka Koskinen, Franz Gähler, Michael Moseler, and Peter Gumbsch
Phys. Rev. Lett. 97, 170201 – Published 27 October 2006

Abstract

We introduce a simple local atomic structure optimization algorithm which is significantly faster than standard implementations of the conjugate gradient method and often competitive with more sophisticated quasi-Newton schemes typically used in ab initio calculations. It is based on conventional molecular dynamics with additional velocity modifications and adaptive time steps. The surprising efficiency and especially the robustness and versatility of the method is illustrated using a variety of test cases from nanoscience, solid state physics, materials research, and biochemistry.

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  • Received 2 May 2006

DOI:https://doi.org/10.1103/PhysRevLett.97.170201

©2006 American Physical Society

Authors & Affiliations

Erik Bitzek1, Pekka Koskinen2,3, Franz Gähler4, Michael Moseler2,3,5,*, and Peter Gumbsch1,2

  • 1Institut für Zuverlässigkeit von Bauteilen und Systemen, Universität Karlsruhe (TH), Kaiserstrasse 12, 76131 Karlsruhe, Germany
  • 2Fraunhofer-Institut für Werkstoffmechanik IWM, Wöhlerstrasse 11, 79108 Freiburg, Germany
  • 3Faculty of Physics, University of Freiburg, Hermann-Herder-Strasse 3, 79104 Freiburg, Germany
  • 4Institut für Theoretische und Angewandte Physik, Universität Stuttgart, Pfaffenwaldring 57/VI, 70569 Stuttgart, Germany
  • 5Freiburg Materials Research Center, University of Freiburg, Stefan-Meier-Strasse 21, D-79104 Freiburg, Germany

  • *Electronic address: Michael.Moseler@iwm.fraunhofer.de

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Issue

Vol. 97, Iss. 17 — 27 October 2006

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