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Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence
Open accessAbstract
We present a global hybrid meta-generalized gradient approximation (meta-GGA) with three empirical parameters, as well as its underlying semilocal meta-GGA and a meta-GGA with only one empirical parameter. All of them are based on the new meta-GGA resulting from the understanding of kinetic-energy-density dependence [J. Sun, B. Xiao, and A. Ruzsinszky, J. Chem. Phys. 137, 051101 (2012)]10.1063/1.4742312. The obtained functionals show robust performances on the considered molecular systems for the properties of heats of formation, barrier heights, and noncovalent interactions. The pair-wise additive dispersion corrections to the functionals are also presented.
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Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
Krishnan, R., Binkley, J. S., Seeger, R., & Pople, J. A. (1980) · The Journal of Chemical Physics · doi:10.1063/1.438955 · Cited by 17,772
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
Mardirossian, N., & Head-Gordon, M. (2017) · Molecular Physics · doi:10.1080/00268976.2017.1333644 · Cited by 2,307
Measurement of the cleavage energy of graphite
Wang, W., Dai, S., Li, X., Yang, J., Srolovitz, D. J., & Zheng, Q. (2015) · Nature Communications · doi:10.1038/ncomms8853 · Cited by 368
Perspective: Kohn-Sham density functional theory descending a staircase
Yu, H. S., Li, S. L., & Truhlar, D. G. (2016) · The Journal of Chemical Physics · doi:10.1063/1.4963168 · Cited by 317
Electronic-structure methods for twisted moiré layers
Carr, S., Fang, S., & Kaxiras, E. (2020) · Nature Reviews Materials · doi:10.1038/s41578-020-0214-0 · Cited by 303
Tran, F., Stelzl, J., & Blaha, P. (2016) · The Journal of Chemical Physics · doi:10.1063/1.4948636 · Cited by 256
Metadata
- Authors
- Sun, J., Haunschild, R., Xiao, B., Bulik, I. W., Scuseria, G. E., & Perdew, J. P.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2013-01-28
- Volume
- 138
- Issue
- 4
- Pages
- 044113-044113
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2122670192
- Cited by
- 189
- References
- 2
- FWCI
- 6.51
- Type
- journal article
- Language
- en
- Open access
- green
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- Sun, J., Haunschild, R., Xiao, B., Bulik, I. W., Scuseria, G. E., & Perdew, J. P. (2013). Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence. The Journal of Chemical Physics. https://doi.org/10.1063/1.4789414
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