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High-precision sampling for Brillouin-zone integration in metals
Abstract
We present a sampling method for Brillouin-zone integration in metals which converges exponentially with the number of sampling points, without the loss of precision of normal broadening techniques. The scheme is based on smooth approximants to the \ensuremath{\delta} and step functions which are constructed to give the exact result when integrating polynomials of a prescribed degree. In applications to the simple-cubic tight-binding band as well as to band structures of simple and transition metals, we demonstrate significant improvement over existing methods. The method promises general applicability in the fields of total-energy calculations and many-body physics.
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Citations
Cited by
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
Kresse, G., & Furthmüller, J. (1996) · Physical Review B · doi:10.1103/physrevb.54.11169 · Cited by 123,652
Kresse, G., & Furthmüller, J. (1996) · Computational Materials Science · doi:10.1016/0927-0256(96)00008-0 · Cited by 75,638
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G. L., Cococcioni, M., Dabo, I., et al. (2009) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/21/39/395502 · Cited by 29,281
Enhanced strength and ductility in a high-entropy alloy via ordered oxygen complexes
Lei, Z., Liu, X., Wu, Y., Wang, H., Jiang, S., Wang, S., Hui, X., Wu, Y., Gault, B., Kontis, P., et al. (2018) · Nature · doi:10.1038/s41586-018-0685-y · Cited by 1,764
Thermal Contraction and Disordering of the Al(110) Surface
Marzari, N., Vanderbilt, D., De Vita, A., & Payne, M. C. (1999) · Physical Review Letters · doi:10.1103/physrevlett.82.3296 · Cited by 1,255
Metadata
- Authors
- Methfessel, M., & Paxton, A. T.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1989-08-15
- Volume
- 40
- Issue
- 6
- Pages
- 3616-3621
- ISSN
- 0163-1829 (ISSN-L)
- OpenAlex
- W2064807075
- Cited by
- 7,774
- References
- 0
- FWCI
- 5.02
- Type
- journal article
- Language
- en
- Open access
- closed
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- Methfessel, M., & Paxton, A. T. (1989). High-precision sampling for Brillouin-zone integration in metals. Physical Review B. https://doi.org/10.1103/physrevb.40.3616
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
