QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: syakirah on April 20, 2016, 06:31

Title: k-point sampling in DFT
Post by: syakirah 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.

Title: Re: k-point sampling in DFT
Post by: Jess Wellendorff 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 (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 (http://cmt.dur.ac.uk/sjc/thesis_prt/node28.html)
https://wiki.bnl.gov/CFN-Computation/images/3/34/K-point.pdf (https://wiki.bnl.gov/CFN-Computation/images/3/34/K-point.pdf)

Title: Re: k-point sampling in DFT
Post by: syakirah on April 20, 2016, 12:02

Thank you for the answer.  :)