The DOI matches its Crossref record; 8 of the 8 references it cites were found in a registry or an index.
Comprehensive Benchmarking of a Density-Dependent Dispersion Correction
Open accessAbstract
Standard density functional approximations cannot accurately describe interactions between nonoverlapping densities. A simple remedy consists in correcting for the missing interactions a posteriori, adding an attractive energy term summed over all atom pairs. The density-dependent energy correction, dDsC, presented herein, is constructed from dispersion coefficients computed on the basis of a generalized gradient approximation to Becke and Johnson's exchange-hole dipole moment formalism. dDsC also relies on an extended Tang and Toennies damping function accounting for charge-overlap effects. The comprehensive benchmarking on 341 diverse reaction energies divided into 18 illustrative test sets validates the robust performance and general accuracy of dDsC for describing various intra- and intermolecular interactions. With a total MAD of 1.3 kcal mol(-1), B97-dDsC slightly improves the results of M06-2X and B2PLYP-D3 (MAD = 1.4 kcal mol(-1) for both) at a lower computational cost. The density dependence of both the dispersion coefficients and the damping function makes the approach especially valuable for modeling redox reactions and charged species in general.
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Cites
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Effect of the damping function in dispersion corrected density functional theory
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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
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
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Risthaus, T., & Grimme, S. (2013) · Journal of Chemical Theory and Computation · doi:10.1021/ct301081n · Cited by 423
Najibi, A., & Goerigk, L. (2018) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.8b00842 · Cited by 320
Assessing a First-Principles Model of an Electrochemical Interface by Comparison with Experiment
Steinmann, S. N., & Sautet, P. (2016) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.6b01938 · Cited by 120
Self-citationTreps, L., Gomez, A., de Bruin, T., & Chizallet, C. (2020) · ACS Catalysis · doi:10.1021/acscatal.9b05103 · Cited by 63
Spectroscopic Expression of the External Surface Sites of H-ZSM-5
Treps, L., Demaret, C., Wisser, D., Harbuzaru, B., Méthivier, A., Guillon, E., Benedis, D. V., Gomez, A., Bruin, T. D., Rivallan, M., et al. (2021) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.0c10200 · Cited by 63
Huang, L., Li, W., Shen, X., Sun, C., Yang, J., Shi, X.-R., & Zeng, M. (2022) · Journal of Materials Chemistry A · doi:10.1039/d1ta10032g · Cited by 41
Metadata
- Authors
- Steinmann, S. N., & Corminboeuf, C.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2011-10-18
- Volume
- 7
- Issue
- 11
- Pages
- 3567-3577
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2005234587
- Cited by
- 497
- References
- 8
- FWCI
- 13.73
- Type
- journal article
- Language
- en
- Open access
- green
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