The DOI matches its Crossref record; 15 of the 15 references it cites were found in a registry or an index.
Self-consistent mixed-basis approach to the electronic structure of solids
Abstract
A mixed-basis method is developed for the calculation of the electronic structure of solids. The method is shown to be capable of treating crystals with large complex unit cells. A combined set of plane waves and Bloch sums of localized functions is employed as basis functions, thus leading to a very efficient representation of systems which contain both highly localized (atomiclike) and delocalized (plane-wave-like) electrons. The crystalline potential is determined in a fully self-consistent manner with no approximations made to its shape. The present method has the flexibility of being easily applicable to the study of many different systems (e.g., surface calculations with supercells). Specific application is made to bulk Nb and Pd to demonstrate the efficiency and accuracy of the method. Very good agreement with experimental results and with band structures calculated using other methods is obtained. It is found that, with a mixed basis, only a relatively small set of functions is needed to obtain convergent wave functions for the electrons.
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Cites
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Self-citationElectronic Structure of the fcc Transition Metals Ir, Rh, Pt, and Pd
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Pseudopotential methods in condensed matter applications
Pickett, W. E. (1989) · Computer Physics Reports · doi:10.1016/0167-7977(89)90002-6 · Cited by 915
Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems
Keith, J. A., Vassilev-Galindo, V., Cheng, B., Chmiela, S., Gastegger, M., Müller, K.-R., & Tkatchenko, A. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00107 · Cited by 849
Holzwarth, N. A. W., Matthews, G. E., Dunning, R. B., Tackett, A. R., & Zeng, Y. (1997) · Physical Review B · doi:10.1103/physrevb.55.2005 · Cited by 270
Electronic Structure: Basic Theory and Practical Methods
Martin, R. M. (2020) · Cambridge University Press eBooks · doi:10.1017/9781108555586 · Cited by 269
Metadata
- Authors
- Louie, S. G., Ho, K.-M., & Cohen, M. L.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1979-02-15
- Volume
- 19
- Issue
- 4
- Pages
- 1774-1782
- ISSN
- 0163-1829 (ISSN-L)
- OpenAlex
- W2052649582
- Cited by
- 462
- References
- 15
- FWCI
- 6.90
- Type
- journal article
- Language
- en
- Open access
- closed
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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.
