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A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations
Abstract
In previous work we have introduced exact-exchange-based density-functional models of dynamical, nondynamical, and dispersion correlations. We have not yet, however, been able to combine these models into a single energy functional. The problem is that interaction curves in van der Waals complexes are too repulsive. A simple solution is proposed in the present work resulting in an exact-exchange-based energy functional for all chemical interactions, from the weakest (dispersion) to the strongest (molecular bonds).
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Citations
Cited by
Effect of the damping function in dispersion corrected density functional theory
Grimme, S., Ehrlich, S., & Goerigk, L. (2011) · Journal of Computational Chemistry · doi:10.1002/jcc.21759 · Cited by 28,221
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
Density functional theory with London dispersion corrections
Grimme, S. (2011) · WIREs Computational Molecular Science · doi:10.1002/wcms.30 · Cited by 2,829
Challenges for Density Functional Theory
Cohen, A. J., Mori-Sánchez, P., & Yang, W. (2012) · Chemical Reviews · doi:10.1021/cr200107z · Cited by 2,541
Zhao, Y., & Truhlar, D. G. (2008) · Journal of Chemical Theory and Computation · doi:10.1021/ct800246v · Cited by 1,200
Metadata
- Authors
- Becke, A. D., & Johnson, E. R.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2007-09-27
- Volume
- 127
- Issue
- 12
- Pages
- 124108-124108
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1984318783
- Cited by
- 211
- References
- 0
- FWCI
- 12.43
- Type
- journal article
- Language
- en
- Open access
- closed
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