[Pw_forum] QM/MM and/or external charges in QE

[marsamos at democritos.it]

Dear Sullivan, at the moment there is a test version interfaced with 
Lammps. You should contact Riccardo Dimeo (dimeo at democritos.it), 
developer of the MS2 package (see at www.qe-forge.org) and 
piccinin at sissa.it, which is adding the electrostatic coupling for 
having more information.

bests

Layla

Quoting Michael Sullivan <Michael at ihpc.a-star.edu.sg>:

> PWSCFers:
>
> My colleague has this question/problem:
>
> ------------------------------------------------------------------------------------------------
> We have a cluster of atoms (not necessarily periodical). One (small) 
> region of this cluster must be treated by Quantum Mechanics, the rest 
> can be treated semiclassically or classically. As in QM/MM, the 
> semiclassical/classical calculation is performed first and the result 
> is a spatial charge distribution. For the QM calculation, we need to 
> do DFT considering the influence of the semiclassical/classical 
> charge distribution.
>
> Would Quantum Espresso be able to handle DFT in the external 
> electrostatic field created by the above-mentioned charge 
> distribution? If the answer is yes, how do we technically do it?
> ------------------------------------------------------------------------------------------------
>
> The related question that I have is this: Is there any way to 
> introduce point charges into the DFT? This makes for a simple QM/MM 
> method. Do we need to work out the electric field itself and input 
> that in using something like tefield or lefield?
>
> Also, is there any work being done on interfacing QE with some MM 
> package like what CPMD does with GROMACS (in what seems to be a 
> rather clunky way)?
>
> Thanks for your help,
>
> Mike Sullivan
> michael at ihpc.a-star.edu.sg
> http://www.ihpc.a-star.edu.sg/
>
>
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-- 
Dr. L. Martin-Samos
tel. +39 040 3787 429
CNR-DEMOCRITOS and
International School for Advanced Studies (ISAS-SISSA)
via Beirut 2-4
34151 Trieste Italy

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