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PubMed · 17155444

Structural relaxation made simple.

Erik Bitzek·Pekka Koskinen·Franz Gähler·Michael Moseler·Peter Gumbsch
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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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AlgorithmsFenretinideModels, ChemicalMolecular ConformationThermodynamicsJournal ArticleResearch Support, Non-U.S. Gov't

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BibTeXRIS

Erik Bitzek, Pekka Koskinen, Franz Gähler, Michael Moseler, Peter Gumbsch. 2006-10-27. Structural relaxation made simple.. https://doi.org/10.1103/physrevlett.97.170201

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