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A Simple, Exact Density-Functional-Theory Embedding Scheme
Open accessAbstract
Density functional theory (DFT) provides a formally exact framework for quantum embedding. The appearance of nonadditive kinetic energy contributions in this context poses significant challenges, but using optimized effective potential (OEP) methods, various groups have devised DFT-in-DFT methods that are equivalent to Kohn-Sham (KS) theory on the whole system. This being the case, we note that a very considerable simplification arises from doing KS theory instead. We then describe embedding schemes that enforce Pauli exclusion via a projection technique, completely avoiding numerically demanding OEP calculations. Illustrative applications are presented using DFT-in-DFT, wave-function-in-DFT, and wave-function-in-Hartree-Fock embedding, and using an embedded many-body expansion.
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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
Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
Krishnan, R., Binkley, J. S., Seeger, R., & Pople, J. A. (1980) · The Journal of Chemical Physics · doi:10.1063/1.438955 · Cited by 17,772
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Metadata
- Authors
- Manby, F. R., Stella, M., Goodpaster, J. D., & Miller, T. F.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2012-07-20
- Volume
- 8
- Issue
- 8
- Pages
- 2564-2568
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2019073626
- Cited by
- 392
- References
- 2
- FWCI
- 8.14
- Type
- journal article
- Language
- en
- Open access
- hybrid
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- Manby, F. R., Stella, M., Goodpaster, J. D., & Miller, T. F. (2012). A Simple, Exact Density-Functional-Theory Embedding Scheme. Journal of Chemical Theory and Computation. https://doi.org/10.1021/ct300544e
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