[CP2K-user] Graphite /water calculations

Marcella Iannuzzi marci... at gmail.com
Thu Feb 21 08:28:59 UTC 2019

Dear Ola, 

please refer to the abundant literature about DFT simulations of solid 
liquid interfaces.
Just a few examples concerning graphite

On Thursday, February 21, 2019 at 4:23:12 AM UTC+1, Ola Satlokis wrote:
> Dear all,
> I would like to perform ab initio MD simulations 
> of water near the graphite surface. I am a new
> user of cp2k and have no idea with what should
> I start. We are interested in structure and dynamics
> of water at the solid/liquid interface.
> I would really appreciate for any advices on how to
> set up and perform these types of calculations properly.
> If someone can give me a brief walk through in general,
> or some specific steps, will be great.
> 1. How can I set up the system: initial geometry for graphite
> (how many layers) and water, what software is the best for 
> the setting up initial geometry.
> 2. How do I determine the size of the system?
> 3. How do I choose the functional, basis set, and pseudo-
>     potential?
> Thank you so much in advance!
> Sincerely,
> Ola
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