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Screened hybrid density functionals for solid-state chemistry and physics
Open accessAbstract
Density functional theory incorporating hybrid exchange-correlation functionals has been extraordinarily successful in providing accurate, computationally tractable treatments of molecular properties. However, conventional hybrid functionals can be problematic for solids. Their nonlocal, Hartree-Fock-like exchange term decays slowly and incorporates unphysical features in metals and narrow-bandgap semiconductors. This article provides an overview of our group's work on designing hybrid functionals for solids. We focus on the Heyd-Scuseria-Ernzerhof screened hybrid functional [J. Chem. Phys. 2003, 118, 8207], its applications to the chemistry and physics of solids and surfaces, and our efforts to build upon its successes.
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Cites
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Peverati, R., & Truhlar, D. G. (2014) · Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences · doi:10.1098/rsta.2012.0476 · Cited by 734
Franchini, C., Reticcioli, M., Setvin, M., & Diebold, U. (2021) · Nature Reviews Materials · doi:10.1038/s41578-021-00289-w · Cited by 665
Tunable band gaps in bilayer transition-metal dichalcogenides
Ramasubramaniam, A., Naveh, D., & Towe, E. (2011) · Physical Review B · doi:10.1103/physrevb.84.205325 · Cited by 658
Accurate treatment of solids with the HSE screened hybrid
Henderson, T. M., Paier, J., & Scuseria, G. E. (2011) · physica status solidi (b) · doi:10.1002/pssb.201046303 · Cited by 339
Self-citation
Metadata
- Authors
- Janesko, B. G., Henderson, T. M., & Scuseria, G. E.
- Venue
- Phys. Chem. Chem. Phys.
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2009
- Volume
- 11
- Issue
- 3
- Pages
- 443-454
- ISSN
- 1463-9076 (ISSN-L)
- 1463-9084
- OpenAlex
- W2069258232
- Cited by
- 476
- References
- 8
- FWCI
- 15.86
- Type
- journal article
- Language
- en
- Open access
- green
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