Link to a more recent version of the QuantumWise tutorial:
http://docs.quantumwise.com/tutorials/amorphous_structures.html
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Jess Wellendorff
Scientific Specialist
QuantumWise A/S
Fruebjergvej 3
Postbox 4
DK-2100 Copenhagen
Denmark
web: www.quantumwise.com
email: [email protected]
--
On 02/25/2016 04:34 AM, Sarah Alpine wrote:
Great, thanks very much Layla and Alan!
On Wed, Feb 24, 2016 at 1:43 PM, Alan J. R. Ambrozio <[email protected]
<mailto:[email protected]>> wrote:
Hi Sarah,
You can do it using Lammps or Quantum Wise. Quantum Wise has this
example using cristobalite. The tutorial is here
http://quantumwise.com/publications/tutorials/item/845-generating-amorphous-structures
You can try the trial license. ;)
cheers
Alan
2016-02-24 18:09 GMT-03:00 Sarah Alpine <[email protected]
<mailto:[email protected]>>:
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
<[email protected] <mailto:[email protected]>> 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
<[email protected] <mailto:[email protected]>>:
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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Alan J. R. Ambrozio
Visitant PhD student
Room E19-722
Massachusetts Institute of Technology
857 316-8562
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