The DOI matches its Crossref record; 4 of the 4 references it cites were found in a registry or an index.
Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections
Open accessAbstract
By incorporating the improved empirical atom-atom dispersion corrections from DFT-D3 [Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. J. Chem. Phys.2010, 132, 154104], two long-range corrected (LC) hybrid density functionals are proposed. Our resulting LC hybrid functionals, ωM06-D3 and ωB97X-D3, are shown to be accurate for a very wide range of applications, such as thermochemistry, kinetics, noncovalent interactions, frontier orbital energies, fundamental gaps, and long-range charge-transfer excitations, when compared with common global and LC hybrid functionals. Relative to ωB97X-D [Chai, J.-D.; Head-Gordon, M. Phys. Chem. Chem. Phys.2008, 10, 6615], ωB97X-D3 (reoptimization of ωB97X-D with improved dispersion corrections) is shown to be superior for nonbonded interactions, and similar in performance for bonded interactions, while ωM06-D3 is shown to be superior for general applications.
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Cites
Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135
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
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
Chai, J.-D., & Head-Gordon, M. (2008) · Physical Chemistry Chemical Physics · doi:10.1039/b810189b · Cited by 14,648
Self-citation
Cited by
Mardirossian, N., & Head-Gordon, M. (2017) · Molecular Physics · doi:10.1080/00268976.2017.1333644 · Cited by 2,307
Najibi, A., & Goerigk, L. (2018) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.8b00842 · Cited by 320
Brauer, B., Kesharwani, M. K., Kozuch, S., & Martin, J. M. L. (2016) · Physical Chemistry Chemical Physics · doi:10.1039/c6cp00688d · Cited by 238
Lin, Z., Kohn, A. W., & Van Voorhis, T. (2020) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.9b08292 · Cited by 78
Raiteri, P., Schuitemaker, A., & Gale, J. D. (2020) · The Journal of Physical Chemistry B · doi:10.1021/acs.jpcb.0c01582 · Cited by 63
Metadata
- Authors
- Lin, Y.-S., Li, G.-D., Mao, S.-P., & Chai, J.-D.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2012-11-13
- Volume
- 9
- Issue
- 1
- Pages
- 263-272
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2048577460
- Cited by
- 976
- References
- 4
- FWCI
- 6.15
- Type
- journal article
- Language
- en
- Open access
- green
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