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Automatic derivation of many-body theories based on general Fermi vacua.
- Source :
-
Journal of Chemical Physics . 8/14/2022, Vol. 157 Issue 6, p1-12. 12p. - Publication Year :
- 2022
-
Abstract
- This paper describes Wick&d, an implementation of the algebra of second-quantized operators normal ordered with respect to general correlated references and the corresponding Wick theorem [D. Mukherjee, Chem. Phys. Lett. 274, 561 (1997) and W. Kutzelnigg and D. Mukherjee, J. Chem. Phys. 107, 432 (1997)]. Wick&d employs a compact representation of operators and a backtracking algorithm to efficiently evaluate Wick contractions. Since Wick&d can handle both fully and partially contracted terms, it can be applied to both projective and Fock-space many-body formalisms. To demonstrate the usefulness of Wick&d, we use it to evaluate the single-reference coupled cluster equations up to octuple excitations and report an automated derivation and implementation of the second-order driven similarity renormalization group multireference perturbation theory. [ABSTRACT FROM AUTHOR]
- Subjects :
- *PERTURBATION theory
*RENORMALIZATION group
*COMPACT operators
*OPERATOR algebras
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 157
- Issue :
- 6
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 158508327
- Full Text :
- https://doi.org/10.1063/5.0097858