[ase-users] Hybrid calculator

[Torsten Kerber]

Hi,

we have published recently a QM:QM' implementation for ASE. It is
basically an ONION scheme with automatically determined capping atoms.
Basically, It can be used to combine any two calculators to form the QM:QM' PES.

http://onlinelibrary.wiley.com/doi/10.1002/jcc.23225/abstract

For more information, feel free to contact me.

Best regards,

Torsten KERBER

On 7 February 2013 13:35, Ali Rafieefar <aliraf62 at gmail.com> wrote:
> Hi All,
>
> I was wondering if anyone could give me an idea how to implement the idea I
> have in mind using ASE.
>
> The idea is to develop a calculator (or maybe a stand-alone optimizer) that
> can use optimizations from DFTB+ and LAMMPS calculators i.e. after each
> optimization/lattice relaxation step in DFTB+ get the energies and structure
> data and use it as input for LAMMPS and then after one optimization by
> LAMMPS give out the energies and structure data again to DFTB+ and continue
> to the point where the energies converge.
>
> I don't know where to start with all of that and whether similar tasks have
> been done by others.
>
> I appreciate any help/comments/suggestions/ideas so please don't hesitate to
> answer even if you are not sure.
>
> Kind Regards,
> Ali Rafieefar
>
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