[DFTB-Plus-User] basis set for Li in dftb+

[Bálint Aradi]

Dear Vladislav,

I'd suggest to contact the authors of the corresponding papers directly.

Best regards,

Bálint


On 11.05.22 09:07, Шунаев Владислав via DFTB-Plus-User wrote:
> Dear all!
> Recently I’ve tried to start simulation of lithium-ion batteries. 
> Unfortunately, there is no basis set for Li at the site 
> https://dftb.org/parameters/download <https://dftb.org/parameters/download>
> Though, there are papers that developed such sets for Li: 
> https://doi.org/10.1002/tcr.201800141 
> <https://doi.org/10.1002/tcr.201800141>, 
> https://doi.org/10.1063/1.5143190 <https://doi.org/10.1063/1.5143190>, 
> https://doi.org/10.1021/acs.jpcc.8b01839 
> <https://doi.org/10.1021/acs.jpcc.8b01839>
> Is there any possibility to find skf-files for Li?
> --
> Best regards,
> Shunaev Vladislav
> PhD, Saratov University
> 
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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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