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Approximating full configuration interaction with selected configuration interaction and perturbation theory
Abstract
Selected configuration interaction (CI) calculations and second order perturbation theory are combined to systematically approach the full-CI limit. The resulting algorithm has negligible requirement for memory or disk space, being limited only by available cpu time. Comparison is made to existing full-CI benchmarks (DZ and DZP water, the oxygen atom and its anion, ammonia and the magnesium atom). In all cases the full-CI result is recovered to better than 0.1 kcal/mol.
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Cited by
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Schmidt, M. W., Baldridge, K. K., Boatz, J. A., Elbert, S. T., Gordon, M. S., Jensen, J. H., Koseki, S., Matsunaga, N., Nguyen, K. A., Su, S., et al. (1993) · Journal of Computational Chemistry · doi:10.1002/jcc.540141112 · Cited by 20,204
An adaptive variational algorithm for exact molecular simulations on a quantum computer
Grimsley, H. R., Economou, S. E., Barnes, E., & Mayhall, N. J. (2019) · Nature Communications · doi:10.1038/s41467-019-10988-2 · Cited by 1,033
The Configuration Interaction Method: Advances in Highly Correlated Approaches
David Sherrill, C., & Schaefer, H. F. (1999) · Advances in Quantum Chemistry · doi:10.1016/s0065-3276(08)60532-8 · Cited by 447
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Metadata
- Authors
- Harrison, R. J.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1991-04-01
- Volume
- 94
- Issue
- 7
- Pages
- 5021-5031
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2036166425
- Cited by
- 195
- References
- 0
- FWCI
- 6.40
- Type
- journal article
- Language
- en
- Open access
- closed
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- Harrison, R. J. (1991). Approximating full configuration interaction with selected configuration interaction and perturbation theory. The Journal of Chemical Physics. https://doi.org/10.1063/1.460537
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