[Pw_forum] dynamic coordinate study with CP

[Axel Kohlmeyer]

On Tue, Nov 6, 2012 at 5:02 PM, farid taherkhani
<faridtaherkhani at gmail.com>wrote:

> We are going to find the structural evolution for a metallic nano-cluster
> supported on geraphen in low temperature. Some physical quantities such
> as Debye temperature, Diffusion coefficient in low temperature due to time
> scale problem can not be handled by pure Molecular dynamics simulation
> method. However, with Monte Carlo approach we lose the details of the
> dynamics. In addition we are going to find the temperature at which the
> nano-cluster melts.Could the CP code in Quantum Espresso and the
> temperature that defines in the input file help us to study the system at
> very low temperatures and its decomposition at the melting point. We


how would the MD done with CP be different from other MD simulations?

when you talk about "pure" MD and what method would you use to
compute the forces (classical, semi-empirical, ab initio)?

are you aware of acceleration methods that preserve
dynamics published by art voter like parallel-replica MD.

axel.


> appreciate any comment on the issue in advanced. Many Thanks,
>
> Farid
>
>
> --
> Dr. Farid Taherkhani
>
> Assistant Professor
>
> Department of Chemistry
>
> Razi University
>
> Kermanshah, Iran
>
> Tel: +98-831-4274569
>
> Email: f.taherkhani at razi.ac.ir
>
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-- 
Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.
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