The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
Density-functional tight-binding for beginners
Open accessAbstract
Abstract This article is a pedagogical introduction to density-functional tight-binding (DFTB) method. We derive it from the density-functional theory, give the details behind the tight-binding formalism, and give practical recipes for parametrization: how to calculate pseudo-atomic orbitals and matrix elements, and especially how to systematically fit the short-range repulsions. Our scope is neither to provide a historical review nor to make performance comparisons, but to give beginner’s guide for this approximate, but in many ways invaluable, electronic structure simulation method—now freely available as an open-source software package, hotbit .
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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
The electronic properties of graphene
Castro Neto, A. H., Guinea, F., Peres, N. M. R., Novoselov, K. S., & Geim, A. K. (2009) · Reviews of Modern Physics · doi:10.1103/revmodphys.81.109 · Cited by 24,803
Cited by
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
Intrinsic Selectivity and Structure Sensitivity of Rhodium Catalysts for C2+ Oxygenate Production
Yang, N., Medford, A. J., Liu, X., Studt, F., Bligaard, T., Bent, S. F., & Nørskov, J. K. (2016) · Journal of the American Chemical Society · doi:10.1021/jacs.5b12087 · Cited by 230
Metadata
- Authors
- Koskinen, P., & Mäkinen, V.
- Venue
- Computational Materials Science
- Publisher
- Elsevier BV
- Published
- 2009-11
- Volume
- 47
- Issue
- 1
- Pages
- 237-253
- ISSN
- 0927-0256 (ISSN-L)
- OpenAlex
- W2000413114
- Cited by
- 424
- References
- 2
- FWCI
- 3.90
- Type
- journal article
- Language
- en
- Open access
- green
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