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Self-consistent hybrid functional for condensed systems
Open accessAbstract
A self-consistent scheme for determining the optimal fraction of exact exchange for full-range hybrid functionals is presented and applied to the calculation of band gaps and dielectric constants of solids. The exchange-correlation functional is defined in a similar manner to the PBE0 functional, but the mixing parameter is set equal to the inverse macroscopic dielectric function and it is determined self-consistently by computing the optimal dielectric screening. We found excellent agreement with experiments for the properties of a broad class of systems, with band gaps ranging between 0.7 and 21.7 eV and dielectric constants within 1.23 and 15.9. We propose that the eigenvalues and eigenfunctions obtained with the present self-consistent hybrid scheme may be excellent inputs for ${G}_{0}{W}_{0}$ calculations.
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Cites
Self-Consistent Equations Including Exchange and Correlation Effects
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Cited by
Understanding band gaps of solids in generalized Kohn–Sham theory
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CRYSTAL23: A Program for Computational Solid State Physics and Chemistry
Erba, A., Desmarais, J. K., Casassa, S., Civalleri, B., Donà, L., Bush, I. J., Searle, B., Maschio, L., Edith-Daga, L., Cossard, A., et al. (2023) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.2c00958 · Cited by 367
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
Quantum simulations of materials on near-term quantum computers
Ma, H., Govoni, M., & Galli, G. (2020) · npj Computational Materials · doi:10.1038/s41524-020-00353-z · Cited by 197
Self-citation
Metadata
- Authors
- Skone, J. H., Govoni, M., & Galli, G.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2014-05-09
- Volume
- 89
- Issue
- 19
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W2067038503
- Cited by
- 427
- References
- 5
- FWCI
- 13.14
- Type
- journal article
- Language
- en
- Open access
- green
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