QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: saeed on July 12, 2016, 03:54

Title: indium tin oxide clusters
Post by: saeed on July 12, 2016, 03:54

Dear VNL users ,

I need to do some MD simulations on indium tin oxide clusters .
I checked so many papers and also this mailing list but I couldn't find any idea about that .
Do you have any experience about this kind of simulation ?
Can I build it by VNL ?
Which potential you think is acceptable for that ?

Regards,
Saeed.

Title: Re: indium tin oxide clusters
Post by: Jess Wellendorff on July 12, 2016, 08:48

If you have a good idea about what the clusters should look like, than yes, you can certainly build them using VNL.
However, it does not look like ATK-Classical has a pair-potential that supports InSnO compounds. You may then need DFT.
How big do you expect these clusters to be?
You write MD, but do you mean simple geometry relaxation, or actual finite-temperature MD at long time-scales? If the first, DFT should be an option.

Title: Re: indium tin oxide clusters
Post by: Ulrik G. Vej-Hansen on July 12, 2016, 09:07

If you find suitable parameters for InSnO in the literature, you can add them manually as described in this tutorial: http://docs.quantumwise.com/tutorials/combining_potentials.html

However, note that the potential must be of a type that is already implemented in ATK (e.g. Tersoff, EAM etc.)

Title: Re: indium tin oxide clusters
Post by: Anders Blom on July 12, 2016, 14:00

This paper lists a classical potential that you can define yourself in ATK
http://dx.doi.org/10.1111/j.1151-2916.2003.tb03543.x
following the procedure shown in the example here:
http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.buckinghampotential.html
I cannot vouch for the quality of the potential of course.

Title: Re: indium tin oxide clusters
Post by: saeed on July 13, 2016, 06:30

Hi .

Thank you so much for your kind attention .
Have a good day .
Regards,
Saeed.