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Author Topic: k-point sampling in DFT  (Read 5110 times)

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Offline syakirah

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k-point sampling in DFT
« on: April 20, 2016, 06:31 »
The explanation on k-point sampling in the manual is not helping me to understand the usage of k-point sampling. can anyone help me. thank you.
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Offline Jess Wellendorff

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Re: k-point sampling in DFT
« Reply #1 on: April 20, 2016, 11:33 »
k-points sampling is used to evaluate integrals over the Brillouin Zone, that is, in reciprocal space. Very important if you have periodic directions in your simulation cell.

We are working on a tutotial that touches upon this, so for now I can only refer you to the basic Transport Tutorial:http://docs.quantumwise.com/tutorials/atk_transport_calculations.html#transverse-k-points
Perhaps there resources are also helpful:
http://cmt.dur.ac.uk/sjc/thesis_prt/node28.html
https://wiki.bnl.gov/CFN-Computation/images/3/34/K-point.pdf
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Offline syakirah

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Re: k-point sampling in DFT
« Reply #2 on: April 20, 2016, 12:02 »
Thank you for the answer.  :)
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