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Laplace transform techniques in Mo/ller–Plesset perturbation theory
Abstract
We discuss how the computational obstacles related to energy denominators in various schemes for electron-correlation calculations can be circumvented by a Laplace transform technique. The method is applicable to a wide variety of electronic structure calculations. We discuss in detail an algorithm for the contribution of triple excitations in fourth-order Mo/ller–Plesset perturbation theory, which grows only with the sixth power of the size of the system, as compared to conventional N7 algorithms. Special consideration is given to efficient schemes for numerical quadrature of the integrals occurring in the Laplace transformations.
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Cites
The [18] all-carbon molecule: cumulene or polyacetylene?
Parasuk, V., Almlof, J., & Feyereisen, M. W. (1991) · Journal of the American Chemical Society · doi:10.1021/ja00003a052 · Cited by 146
Cited by
Natural triple excitations in local coupled cluster calculations with pair natural orbitals
Riplinger, C., Sandhoefer, B., Hansen, A., & Neese, F. (2013) · The Journal of Chemical Physics · doi:10.1063/1.4821834 · Cited by 1,885
Low-order scaling local electron correlation methods. I. Linear scaling local MP2
Schütz, M., Hetzer, G., & Werner, H.-J. (1999) · The Journal of Chemical Physics · doi:10.1063/1.479957 · Cited by 733
Santra, G., Sylvetsky, N., & Martin, J. M. L. (2019) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.9b03157 · Cited by 517
Density fitting in second-order linear-r12 Møller–Plesset perturbation theory
Manby, F. R. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1594713 · Cited by 301
Eshuis, H., Yarkony, J., & Furche, F. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3442749 · Cited by 272
Metadata
- Authors
- Häser, M., & Almlöf, J.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1992-01-01
- Volume
- 96
- Issue
- 1
- Pages
- 489-494
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2049303112
- Cited by
- 303
- References
- 1
- FWCI
- 1.61
- Type
- journal article
- Language
- en
- Open access
- closed
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