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Structural relaxation made simple

: Bitzek, E.; Koskinen, P.; Gähler, F.; Moseler, M.; Gumbsch, P.


Physical review letters 97 (2006), Nr.17, Art. 170201
ISSN: 0031-9007
ISSN: 1079-7114
Fraunhofer IWM ()

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.