The DOI matches its Crossref record; 135 of the 135 references it cites were found in a registry or an index.
Quantum theory of molecular electronic structure
Abstract
With the increasing availability of powerful computers, attempts to calculate the electronic structure and properties of molecules by the direct ab initio solution of a many-body Schrodinger equation have received a great stimulus. The authors review the mainstream developments in quantum chemistry and give a straightforward account of some of the many-body techniques borrowed, with appropriate modifications, from other areas of physics-field theory, nuclear theory and solid-state theory. After a historical introduction, the traditional approach based on the self-consistent field and the method of configuration interaction is developed in detail. This is followed by the introduction of the cluster expansion, various types of correlated electron-pair theory, and diagrammatic perturbation methods. Finally, propagator and Green function techniques are reviewed, not only as a means of calculating transition energies but also as an alternative approach to the determination of the electronic ground state.
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Citations
Cites
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The quantum theory of the electron
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Cited by
Chan, G. K.-L., & Head-Gordon, M. (2002) · The Journal of Chemical Physics · doi:10.1063/1.1449459 · Cited by 554
The Role of Frontier Orbitals in Chemical Reactions (Nobel Lecture)
Fukui, K. (1982) · Angewandte Chemie International Edition in English · doi:10.1002/anie.198208013 · Cited by 542
One‐Dimensional Inorganic Complexes
Miller, J. S., & Epstein, A. J. (1976) · Progress in Inorganic Chemistry · doi:10.1002/9780470166215.ch1 · Cited by 268
Combining Wave Function Methods with Density Functional Theory for Excited States
Ghosh, S., Verma, P., Cramer, C. J., Gagliardi, L., & Truhlar, D. G. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00193 · Cited by 253
Metadata
- Authors
- McWeeny, R., & Pickup, B. T.
- Venue
- Reports on Progress in Physics
- Publisher
- IOP Publishing
- Published
- 1980-09-01
- Volume
- 43
- Issue
- 9
- Pages
- 1065-1144
- ISSN
- 0034-4885 (ISSN-L)
- 1361-6633
- OpenAlex
- W2067650058
- Cited by
- 727
- References
- 135
- FWCI
- 24.13
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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