[DFTB-Plus-User] slater koster files
Bálint Aradi
aradi at uni-bremen.de
Fri Jan 10 13:12:44 CET 2020
Dear Roozbeh,
> extracted_H0.jpg please compare the above results with the following
> Porezag, D., Frauenheim, T., Köhler, T., Seifert, G., & Kaschner,
> R.(1995).Construction of tight-binding-like potentials on the basis
> of density-functional theory: Application to carbon. Physical Review
> B, 51(19), 12947. Cited by 1966
I did not look up the publication, but I am pretty sure, it uses
original potential superposition scheme, while the sets you mentioned
were created with density superposition (taking the non-linearity of the
xc-functional into account). The values, therefore, can differ.
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/
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