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June 15, 1994Physical review. B, Condensed matter7,319 citations

Improved tetrahedron method for Brillouin-zone integrations

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PBPeter E. BlöchlOJO. JepsenOAO. K. Andersen

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Abstract

Several improvements of the tetrahedron method for Brillouin-zone integrations are presented. (1) A translational grid of k points and tetrahedra is suggested that renders the results for insulators identical to those obtained with special-point methods with the same number of k points. (2) A simple correction formula goes beyond the linear approximation of matrix elements within the tetrahedra and also improves the results for metals significantly. For a required accuracy this reduces the number of k points by orders of magnitude. (3) Irreducible k points and tetrahedra are selected by a fully automated procedure, requiring as input only the space-group operations. (4) The integration is formulated as a weighted sum over irreducible k points with integration weights calculated using the tetrahedron method once for a given band structure. This allows an efficient use of the tetrahedron method also in plane-wave-based electronic-structure methods.

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Cite This Study

Blöchl et al. (1994) studied this question.

synapsesocial.com/papers/6952c8beee62fb9927be0c25https://doi.org/10.1103/physrevb.49.16223
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