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Ground States of Constrained Systems: Application to Cerium Impurities
Abstract
We present an extension of the density-functional theory to the lowest states compatible with arbitrary constraints. A broad class of interesting excitation problems connected with charge and magnetization fluctuations can be treated by such a method. We demonstrate the usefulness in ab initio calculations for Ce impurities.
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Cited by
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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
Density 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
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Behler, J. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.0c00868 · Cited by 873
Hybertsen, M. S., Schlüter, M., & Christensen, N. E. (1989) · Physical Review B · doi:10.1103/physrevb.39.9028 · Cited by 773
Constrained Density Functional Theory and Its Application in Long-Range Electron Transfer
Wu, Q., & Van Voorhis, T. (2006) · Journal of Chemical Theory and Computation · doi:10.1021/ct0503163 · Cited by 323
Metadata
- Authors
- Dederichs, P. H., Blügel, S., Zeller, R., & Akai, H.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1984-12-24
- Volume
- 53
- Issue
- 26
- Pages
- 2512-2515
- ISSN
- 0031-9007 (ISSN-L)
- OpenAlex
- W2034007959
- Cited by
- 636
- References
- 0
- FWCI
- 2.37
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Ground States of Constrained Systems: Application to Cerium Impurities. https://app.cochat.ai/papers/10.1103/physrevlett.53.2512
- The paper
- Dederichs, P. H., Blügel, S., Zeller, R., & Akai, H. (1984). Ground States of Constrained Systems: Application to Cerium Impurities. Physical Review Letters. https://doi.org/10.1103/physrevlett.53.2512
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
