The DOI matches its Crossref record; 69 of the 69 references it cites were found in a registry or an index.
Accurate treatment of solids with the HSE screened hybrid
Abstract
Density functional theory (DFT) is the most widely used technique in the realm of first‐principles electronic structure methods. Principally, this is because DFT in the Kohn–Sham (KS) formalism offers the appealing combination of relatively high accuracy and relatively low computational cost. Despite their great successes, traditional semilocal functionals fail to describe some important problems in solid state physics and materials science, the most conspicuous example being the notorious band gap problem. More sophisticated functionals providing greater accuracy without sacrificing computational efficiency are therefore needed. The Heyd–Scuseria–Ernzerhof (HSE) screened hybrid density functional [J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003); J. Heyd and G. E. Scuseria, J. Chem. Phys. 121, 1187 (2004)] successfully addresses some of the chief problems which plague semilocal functionals by including only the important parts of exact nonlocal Hartree–Fock‐type exchange. This work discusses some of the concepts underlying HSE and provides illustrative examples highlighting the successes of HSE in numerous solid state applications.
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Ong, S. P., Mo, Y., Richards, W. D., Miara, L., Lee, H. S., & Ceder, G. (2013) · Energy Environ. Sci. · doi:10.1039/c2ee23355j · Cited by 710
Sulfur vacancies in monolayer MoS2 and its electrical contacts
Liu, D., Guo, Y., Fang, L., & Robertson, J. (2013) · Applied Physics Letters · doi:10.1063/1.4824893 · Cited by 417
Gao, Z., Zhang, H., Mao, G., Ren, J., Chen, Z., Wu, C., Gates, I. D., Yang, W., Ding, X., & Yao, J. (2021) · Applied Surface Science · doi:10.1016/j.apsusc.2021.150916 · Cited by 101
Metadata
- Authors
- Henderson, T. M., Paier, J., & Scuseria, G. E.
- Venue
- physica status solidi (b)
- Publisher
- Wiley
- Published
- 2010-10-20
- Volume
- 248
- Issue
- 4
- Pages
- 767-774
- ISSN
- 0370-1972 (ISSN-L)
- 1521-3951
- OpenAlex
- W2123693412
- Cited by
- 339
- References
- 69
- FWCI
- 11.38
- Type
- journal article
- Language
- en
- Open access
- closed
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