QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: juan pedro on July 6, 2012, 01:25

Title: How can I do periodic boundary conditions?
Post by: juan pedro on July 6, 2012, 01:25

I would like to build a finite graphene sheet with periodic boundary conditions in both directions (i.e. in y and z axes) to study the stability of defects in graphene at finite temperature. How can I do this?

Title: Re: How can I do periodic boundary conditions?
Post by: mads.engelund on July 6, 2012, 09:50

There is a tool in the builder for exacly this purpose, see this tutorial.http://www.quantumwise.com/publications/tutorials/builder/175-nanosheet-with-a-hole (http://www.quantumwise.com/publications/tutorials/builder/175-nanosheet-with-a-hole)

Of course this solution requires 12.2.
Otherwise get graphene in the database and repeat it.

Title: Re: How can I do periodic boundary conditions?
Post by: hsuya on November 29, 2019, 06:34

This link is not working. Could you please share an updated one?

Title: Re: How can I do periodic boundary conditions?
Post by: mlee on December 6, 2019, 09:45

Sorry to be inconvenient to link it incorrectly.
I will report it.
You can also access  QuantumATK documents in the https://docs.quantumatk.com/
The tutorial of building the nanosheet with a hole is https://docs.quantumatk.com/tutorials/nanosheet_hole/nanosheet_hole.html

Title: Re: How can I do periodic boundary conditions?
Post by: hsuya on December 11, 2019, 07:12

Thanks for the updating the link however can you help with how to implement the periodic boundary conditions here?

Title: Re: How can I do periodic boundary conditions?
Post by: mlee on December 13, 2019, 13:31

Boundary conditions for each facet can also be set in Poisson solver, see https://docs.quantumatk.com/manual/includes/PoissonSolvers.html. 
Default is FFT for the bulk and FFT2D for the device.
You can setup the boundary condition in the Possion Solver.