[DFTB-Plus-User] xTB with XlbomdFast possible?

[Bálint Aradi]

Dear Bernd,

no, as one would have first to derive (and implement) a linearized xTB 
Hamiltonian in order to use it with XlbomdFast. This is currently not 
offered by the tblite library, from which we take the xTB functionality.

Best regards,

Bálint


On 26.10.22 15:17, Bernd Goldfuss wrote:
> Dear DFTB+ developers,
> 
> is the xTB hamiltonian in combination
> with VelocityVerlet{} and XlbomdFast
> possible?
> 
> Many thanks,
> Bernd
> 
> 
> 
> 
> 
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-- 
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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