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Screened exchange density functional applied to solids
Open accessAbstract
The screened exchange (SX) hybrid functional, which mixes a Thomas-Fermi screened Hartree-Fock exchange into the local-density approximation (LDA), is applied to solids. SX can be used as a variational functional in total-energy minimizations and it represents an efficient way to improve the accuracy of band calculations. Here we summarize the computational implementation within the plane-wave, pseudopotential formalism and compare results to related methods. This representation of the exchange-correlation energy improves the incorrect treatment of the self-interaction in the LDA. SX also improves the calculated band gap of a wide range of semiconductors and insulators compared to the LDA with a mean relative error of 7.4% compared to near 30% for LDA or generalized gradient approximation.
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Citations
Cites
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
A new mixing of Hartree–Fock and local density-functional theories
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464304 · Cited by 16,515
Cited by
Predicting the Band Gaps of Inorganic Solids by Machine Learning
Zhuo, Y., Mansouri Tehrani, A., & Brgoch, J. (2018) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.8b00124 · Cited by 455
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
Self-citation
Metadata
- Authors
- Clark, S. J., & Robertson, J.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2010-08-27
- Volume
- 82
- Issue
- 8
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W2016244167
- Cited by
- 220
- References
- 2
- FWCI
- 8.79
- Type
- journal article
- Language
- en
- Open access
- green
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