[DFTB-Plus-User] Using DTFB with transition metal oxides

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Mon May 13 11:54:47 CEST 2013

Deare T. A. Tyson,

> Is it possible to use DFTB for molecular dynamics simulation on transition
> metal oxides.  I am interested in examining the magnetic system RMnO3 (R=y,
> Ho …).

 Unfortunately, I am not aware of any publicly available parameters for
those kind of systems. (See dftb.org for available parametrizations).

  Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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