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Density Functional Theory in Transition-Metal Chemistry: A Self-Consistent HubbardUApproach
Open accessAbstract
Transition-metal centers are the active sites for a broad variety of biological and inorganic chemical reactions. Notwithstanding this central importance, density-functional theory calculations based on generalized-gradient approximations often fail to describe energetics, multiplet structures, reaction barriers, and geometries around the active sites. We suggest here an alternative approach, derived from the Hubbard U correction to solid-state problems, that provides an excellent agreement with correlated-electron quantum chemistry calculations in test cases that range from the ground state of Fe2 and Fe2- to the addition elimination of molecular hydrogen on FeO+. The Hubbard U is determined with a novel self-consistent procedure based on a linear-response approach.
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Citations
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
Cited by
Maximally localized Wannier functions: Theory and applications
Marzari, N., Mostofi, A. A., Yates, J. R., Souza, I., & Vanderbilt, D. (2012) · Reviews of Modern Physics · doi:10.1103/revmodphys.84.1419 · Cited by 3,283
Self-citationDensity functional theory for transition metals and transition metal chemistry
Cramer, C. J., & Truhlar, D. G. (2009) · Physical Chemistry Chemical Physics · doi:10.1039/b907148b · Cited by 1,648
Lany, S., & Zunger, A. (2008) · Physical Review B · doi:10.1103/physrevb.78.235104 · Cited by 1,257
Theoretical Insights into Heterogeneous (Photo)electrochemical CO2Reduction
Xu, S., & Carter, E. A. (2019) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00481 · Cited by 652
Zhang, X., Shen, Y., Xu, B., Zhang, Q., Gu, L., Jiang, J., Ma, J., Lin, Y., & Nan, C. (2016) · Advanced Materials · doi:10.1002/adma.201503881 · Cited by 601
Metadata
- Authors
- Kulik, H. J., Cococcioni, M., Scherlis, D. A., & Marzari, N.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2006-09-05
- Volume
- 97
- Issue
- 10
- Pages
- 103001-103001
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2033431655
- Cited by
- 669
- References
- 1
- FWCI
- 9.88
- Type
- journal article
- Language
- en
- Open access
- green
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- Kulik, H. J., Cococcioni, M., Scherlis, D. A., & Marzari, N. (2006). Density Functional Theory in Transition-Metal Chemistry: A Self-Consistent HubbardUApproach. Physical Review Letters. https://doi.org/10.1103/physrevlett.97.103001
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