[DFTB-Plus-User] SK Files for Au

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Mon Nov 17 15:22:30 CET 2008

Dear Chris Rowan,

> I heard that the DFTB development team has been working on Slater-Koster
> files for gold.  Any chance you know when they are expected to be released?

  The gold I know about (created by Simone Sanna und Alessandro Pecchia
in Paderborn a few years ago) was developed for executing electron
transport calculations with the gDFTB code. While it was quite
successfull for that, it showed very peculiar behaviour when applied for
bulk gold systems, as relaxations were completely unphysical. Therefore,
it was never published, as it can be used only for a very specific task
and would be not much use for the typical DFTB calculation.



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

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