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Projection of plane-wave calculations into atomic orbitals
Open accessAbstract
The projection of the eigenfunctions obtained in standard plane-wave first-principle electronic-structure calculations into atomic-orbital basis sets is proposed as a formal and practical link between the methods based on plane waves and the ones based on atomic orbitals. Given a candidate atomic basis, (i) its quality is evaluated by its projection into the plane-wave eigenfunctions, (ii) it is optimized by maximizing that projection, (iii) the associated tight-binding hamiltonian and energy bands are obtained, and (iv) population analysis is performed in a natural way. The proposed method replaces the traditional trial-and-error procedures of finding appropriate atomic bases and the fitting of bands to obtain tight-binding hamiltonians. Test calculations of some zincblende semiconductors are presented.
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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
Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135
Cited by
Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets
Deringer, V. L., Tchougréeff, A. L., & Dronskowski, R. (2011) · The Journal of Physical Chemistry A · doi:10.1021/jp202489s · Cited by 3,328
Maximally localized Wannier functions: Theory and applications
Marzari, N., Mostofi, A. A., Yates, J. R., Souza, I., & Vanderbilt, D. (2012) · Reviews of Modern Physics · doi:10.1103/revmodphys.84.1419 · Cited by 3,283
Song, E., Jiang, X., Zhou, Y., Lin, Z., Ye, S., Xia, Z., & Zhang, Q. (2019) · Advanced Optical Materials · doi:10.1002/adom.201901105 · Cited by 268
First-principles study of the electronic, optical and bonding properties in dolomite
Hossain, F. M., Dlugogorski, B. Z., Kennedy, E. M., Belova, I. V., & Murch, G. E. (2011) · Computational Materials Science · doi:10.1016/j.commatsci.2010.10.044 · Cited by 44
Metadata
- Authors
- Sanchez-Portal, D., Artacho, E., & Soler, J. M.
- Venue
- Solid State Communications
- Publisher
- Elsevier BV
- Published
- 1995-09
- Volume
- 95
- Issue
- 10
- Pages
- 685-690
- ISSN
- 0038-1098 (ISSN-L)
- OpenAlex
- W2079365406
- Cited by
- 460
- References
- 2
- FWCI
- 3.17
- Type
- journal article
- Language
- en
- Open access
- green
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- Sanchez-Portal, D., Artacho, E., & Soler, J. M. (1995). Projection of plane-wave calculations into atomic orbitals. Solid State Communications. https://doi.org/10.1016/0038-1098(95)00341-x
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
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.
