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