[DFTB-Plus-User] MD in DFTB

Ben Hourahine benjamin.hourahine at strath.ac.uk
Mon Aug 1 21:37:07 CEST 2016

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.



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/
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user


      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

2013/14 THE Awards Entrepreneurial University of the Year
      2012/13 THE Awards UK University of the Year

   The University of Strathclyde is a charitable body,
        registered in Scotland, number SC015263

More information about the DFTB-Plus-User mailing list