Search for old walter kob papers, or old alfredo pasquarello papers.
Cheers
Layla
----- Messaggio originale -----
Da: "Sarah Alpine" <sarahalpi...@gmail.com>
Inviato: 24/02/2016 22:10
A: "PWSCF Forum" <pw_forum@pwscf.org>
Oggetto: Re: [Pw_forum] Amorphous Solid
Thanks for your response, Layla. I don't know about this process; can you
please direct me to an example or some literature that would describe it in
detail? Is there QE code anywhere that I can reference?
Thanks!
On Wed, Feb 24, 2016 at 12:23 PM, Layla Martin-Samos <lmartinsa...@gmail.com>
wrote:
Dear Sarah, you can also use a cristobalite supercell and make molecular
dynamics at high temperature to obtain a liquid and then quench it.
cheers
Layla
2016-02-24 20:46 GMT+01:00 Sarah Alpine <sarahalpi...@gmail.com>:
Dear All,
I am trying to simulate amorphous SiO2. If I am correct, it structures as
tetrahedral arrangements wherein all the tetrahedra are connected, but have
random orientations. So, what I am envisioning to do is create a supercell of
about 20 tetrahedra, and orient these 20 based on a Monte Carlo method. Is this
the correct way to simulate the amorphous SiO2? And if it is, are there any
suggestions for how to use a Monte Carlo method to find the atomic positions?
I'd appreciate any feed back.
Thanks,
Sarah
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