[DFTB-Announce] New set for Zn and ZnO with organics
Bálint Aradi
balint.aradi at bccms.uni-bremen.de
Thu Apr 2 15:55:14 CEST 2009
Dear DFTB.ORG users,
we are proud to announce, that the new parameter set znorg had been
published on the DFTB.ORG website. The new set was developed in Bremen
(BCCMS) and extends the current mio set with Zn. The set was created to
enable a good description of the following systems with DFTB: bulk Zn,
bulk ZnO, ZnO surfaces and nanowires, interaction between the various
ZnO structures and organic molecules, and Zn in biological systems. For
more details, please visit
http://www.dftb.org
Registered users can download the set after logging in.
Best regards
Bálint Aradi
--
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/en/~b_aradi
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