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On-the-fly parameterization of internal coordinate force constants for quasi-Newton geometry optimization in atomistic calculations

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Freysoldt,  Christoph
Defect Chemistry and Spectroscopy, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Citation

Freysoldt, C. (2017). On-the-fly parameterization of internal coordinate force constants for quasi-Newton geometry optimization in atomistic calculations. Computational Materials Science, 133, 71-81. doi:10.1016/j.commatsci.2017.03.001.


Cite as: http://hdl.handle.net/11858/00-001M-0000-002C-E8E2-E
Abstract
http://www.sciencedirect.com/science/article/pii/S0927025617301131