EffectiveSupercell: Difference between revisions
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Revision as of 19:39, 31 January 2007
To correctly evaluate the Coulomb integrals when dealing with wavefunctions at different k-points, we need to consider the integral over a volume in which the integrals over the exponential factors vanish (the proof of this is attached as a pdf. The tex file is also around if anyone needs it).
This leads us to the concept of an effective supercell, which is the non-primitive cell that is exactly equivalent to the calculation over the k-point mesh.