Analysis of numerical methods for evaluating the Fock exchange integral in a plane wave basis
N. A. W. Holzwarth∗
and Xiao Xu
Department of Physics, Wake Forest University, Winston-Salem, North Carolina 27109, USA
(Dated: August 13, 2011)
Abstract:
In this brief report, we analyze methods for evaluating the singular integrals of the Fock exchange interaction with the help of a simple analytic model. We find that Brillouin zone sampling can be important even for systems with large unit cells.
To download the article click on the link below:
http://users.wfu.edu/natalie/papers/BRFock/FockIntegral.pdf
Department of Physics, Wake Forest University, Winston-Salem, North Carolina 27109, USA
(Dated: August 13, 2011)
Abstract:
In this brief report, we analyze methods for evaluating the singular integrals of the Fock exchange interaction with the help of a simple analytic model. We find that Brillouin zone sampling can be important even for systems with large unit cells.
To download the article click on the link below:
http://users.wfu.edu/natalie/papers/BRFock/FockIntegral.pdf
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