The DOI matches its Crossref record; 84 of the 84 references it cites were found in a registry or an index.
Status and Challenges of Density Functional Theory
Open accessAbstract
We discuss some of the challenges facing density functional theory (DFT) and recent progress in DFT for both ground and excited electronic states. We discuss key aspects of the results we have been able to obtain with the strategy of designing density functionals to have various ingredients and functional forms that are then optimized to accurately predict various types of properties and systems with as much universality as possible. Finally, we make specific recommendations of approximate density functionals that are well suited for particular kinds of applications.
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Cites
Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
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
Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
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
Density-functional exchange-energy approximation with correct asymptotic behavior
Becke, A. D. (1988) · Physical Review A · doi:10.1103/physreva.38.3098 · Cited by 53,711
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Self-citationStephens, P. J., Devlin, F. J., Chabalowski, C. F., & Frisch, M. J. (1994) · The Journal of Physical Chemistry · doi:10.1021/j100096a001 · Cited by 23,248
Hybrid functionals based on a screened Coulomb potential
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A new mixing of Hartree–Fock and local density-functional theories
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Cited by
CRYSTAL23: A Program for Computational Solid State Physics and Chemistry
Erba, A., Desmarais, J. K., Casassa, S., Civalleri, B., Donà, L., Bush, I. J., Searle, B., Maschio, L., Edith-Daga, L., Cossard, A., et al. (2023) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.2c00958 · Cited by 367
Mechanistic Insight into Metal Ion-Catalyzed Transamination
Mayer, R. J., Kaur, H., Rauscher, S. A., & Moran, J. (2021) · Journal of the American Chemical Society · doi:10.1021/jacs.1c08535 · Cited by 68
Metadata
- Authors
- Verma, P., & Truhlar, D. G.
- Venue
- Trends in Chemistry
- Publisher
- Elsevier BV
- Published
- 2020-04
- Volume
- 2
- Issue
- 4
- Pages
- 302-318
- ISSN
- 2589-5974 (ISSN-L)
- OpenAlex
- W3011904039
- Cited by
- 429
- References
- 84
- FWCI
- 2.47
- Type
- journal article
- Language
- en
- Open access
- bronze
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