4.6 Article

Analysis of numerical methods for evaluating the Fock exchange integral in a plane-wave basis

Journal

PHYSICAL REVIEW B
Volume 84, Issue 11, Pages -

Publisher

AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.84.113102

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Funding

  1. NSF [DMR-0705239]

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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.

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