Jürgen Wieferink

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We describe a framework to evaluate the Hartree-Fock exchange operator for periodic electronic-structure calculations based on general, localized atomcentered basis functions. The functionality is demonstrated by hybrid-functional calculations of properties for several semiconductors. In our implementation of the Fock operator, the Coulomb potential is(More)
c © 2006 by John von Neumann Institute for Computing Permission to make digital or hard copies of portions of this work for personal or classroom use is granted provided that the copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. To copy otherwise requires prior(More)
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