[DFTB-Plus-User] new parameters

[Bálint Aradi]

Dear Alessandro,

welcome in the tight binding / DFTB+ community.

Deriving new parameters is in theory possible with the SkProgs toolchain:

https://github.com/dftbplus/skprogs

For Ti, one could start from the Ti-metal in the auorg set and add Cu to
it and see, whether it performs good enough.

Depending on your experiences so far, parameter generation may turn out
to be non-obvious. Unfortunately, the SkProgs package is currently
absolutely under-documented, so it may be somewhat tricky to use it.

Currently (on the actual development branch), the GFN2-xTB method is
being integrated into DFTB+, which comes with parameters for basically
all elements in the periodic table. You may give it a try. However,
please note, that this method was not parameterized with periodic
systems in mind. So, as always, make sure to evaluate the
parameterizations thorougly, before using for your system.

  Best regards,

  Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 833 bytes
Desc: OpenPGP digital signature
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20210713/b7daf950/attachment.sig>