The DOI matches its Crossref record; 65 of the 65 references it cites were found in a registry or an index.
Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory
Open accessAbstract
We present a framework for obtaining reliable solid-state charge and optical excitations and spectra from optimally tuned range-separated hybrid density functional theory. The approach, which is fully couched within the formal framework of generalized Kohn-Sham theory, allows for the accurate prediction of exciton binding energies. We demonstrate our approach through first principles calculations of one- and two-particle excitations in pentacene, a molecular semiconducting crystal, where our work is in excellent agreement with experiments and prior computations. We further show that with one adjustable parameter, set to produce the known band gap, this method accurately predicts band structures and optical spectra of silicon and lithium fluoride, prototypical covalent and ionic solids. Our findings indicate that for a broad range of extended bulk systems, this method may provide a computationally inexpensive alternative to many-body perturbation theory, opening the door to studies of materials of increasing size and complexity.
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Cited by
Electronic Structure: Basic Theory and Practical Methods
Martin, R. M. (2020) · Cambridge University Press eBooks · doi:10.1017/9781108555586 · Cited by 269
Combining Wave Function Methods with Density Functional Theory for Excited States
Ghosh, S., Verma, P., Cramer, C. J., Gagliardi, L., & Truhlar, D. G. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00193 · Cited by 253
Electronic-structure methods for materials design
Marzari, N., Ferretti, A., & Wolverton, C. (2021) · Nature Materials · doi:10.1038/s41563-021-01013-3 · Cited by 253
Metadata
- Authors
- Refaely-Abramson, S., Jain, M., Sharifzadeh, S., Neaton, J. B., & Kronik, L.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2015-08-26
- Volume
- 92
- Issue
- 8
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W1561273442
- Cited by
- 258
- References
- 65
- FWCI
- 8.66
- Type
- journal article
- Language
- en
- Open access
- green
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- Refaely-Abramson, S., Jain, M., Sharifzadeh, S., Neaton, J. B., & Kronik, L. (2015). Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory. Physical Review B. https://doi.org/10.1103/physrevb.92.081204
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