The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Improved tetrahedron method for Brillouin-zone integrations
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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Citations
Cites
Special points for Brillouin-zone integrations
Monkhorst, H. J., & Pack, J. D. (1976) · Physical Review B · doi:10.1103/physrevb.13.5188 · Cited by 71,721
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Kresse, G., & Furthmüller, J. (1996) · Computational Materials Science · doi:10.1016/0927-0256(96)00008-0 · Cited by 75,638
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QuantumATK: an integrated platform of electronic and atomic-scale modelling tools
Smidstrup, S., Markussen, T., Vancraeyveld, P., Wellendorff, J., Schneider, J., Gunst, T., Verstichel, B., Stradi, D., Khomyakov, P. A., Vej-Hansen, U. G., et al. (2020) · Journal of Physics: Condensed Matter · doi:10.1088/1361-648x/ab4007 · Cited by 1,920
Metadata
- Authors
- Blöchl, P. E., Jepsen, O., & Andersen, O. K.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1994-06-15
- Volume
- 49
- Issue
- 23
- Pages
- 16223-16233
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W1988762313
- Cited by
- 7,297
- References
- 1
- FWCI
- 14.41
- Type
- journal article
- Language
- en
- Open access
- closed
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- Blöchl, P. E., Jepsen, O., & Andersen, O. K. (1994). Improved tetrahedron method for Brillouin-zone integrations. Physical Review B. https://doi.org/10.1103/physrevb.49.16223
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