[DFTB-Plus-User] MD in DFTB

[Sharma SRK Chaitanya Yamijala]

Dear Ben,

Thanks a lot for your reply.

Sincerely,
Sharma.





--------------------------------------------------------------------
Sharma
http://www.chem.rochester.edu/groups/huo/people/


On Mon, Aug 1, 2016 at 3:37 PM, Ben Hourahine <
benjamin.hourahine at strath.ac.uk> wrote:

> Hello Sharma,
>
> the 1.2 version is BOMD. The forthcoming 1.3 release will also contain
> extended Lagrangian BO MD as well as excited state dynamics in the
> linear response limit (but only away from a conical intersection). There
> are implementations of DFTB with methods like Car-Parrinello or
> non-adiabatic dynamics, but these are not currently supported.
>
> Regards
>
> Ben
>
> On 25/07/16 16:10, Sharma SRK Chaitanya Yamijala wrote:
> > Dear DFTB member,
> >
> > May I know which MD is implemented in DFTB? I am assuming it is BOMD.
> Could
> > you please clarify?
> >
> > Thanking you,
> > Sincerely,
> > Sharma.
> >
> >
> >
> >
> > --------------------------------------------------------------------
> > Sharma
> > http://www.chem.rochester.edu/groups/huo/people/
> >
> >
> >
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>
> --
>
>       Dr. B. Hourahine, SUPA, Department of Physics,
>     University of Strathclyde, John Anderson Building,
>             107 Rottenrow, Glasgow G4 0NG, UK.
>     +44 141 548 2325, benjamin.hourahine at strath.ac.uk
>
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