Skip to Main content Skip to Navigation
Journal articles

Coupling Natural Orbital Functional Theory and Many-Body Perturbation Theory by using non-dynamically correlated canonical orbitals

Abstract : We develop a new family of electronic structuremethods for capturing at the same time thedynamic and non-dynamic correlation effects.We combine natural orbital functional theory(NOFT) and many-body perturbation theory(MBPT) through a canonicalization procedureapplied to the natural orbitals to gain access toany MBPT approximation. We study three dif-ferent scenarios: Corrections based on second-order Møller-Plesset (MP2), Random-PhaseApproximation (RPA), and coupled-cluster sin-gles doubles (CCSD). Several chemical prob-lems involving different types of electron cor-relation in singlet and multiplet spin stateshave been considered. Our numerical tests re-veal that RPA-based and CCSD-based correc-tions provide similar relative errors in molecu-lar dissociation energies (De) to the results ob-tained using a MP2 correction. With respectto the MP2 case, the CCSD-based correctionimproves the prediction, while the RPA-basedcorrection reduces the computational cost.
Document type :
Journal articles
Complete list of metadata

https://hal-cea.archives-ouvertes.fr/cea-03516535
Contributor : Contributeur Map Cea Connect in order to contact the contributor
Submitted on : Friday, January 7, 2022 - 11:30:04 AM
Last modification on : Wednesday, January 12, 2022 - 3:39:39 AM

File

 Restricted access
To satisfy the distribution rights of the publisher, the document is embargoed until : 2022-12-01

Please log in to resquest access to the document

Licence


Distributed under a Creative Commons Attribution 4.0 International License

Identifiers

Collections

Citation

Mauricio Rodriguez, Ion Mitxelena, Fabien Bruneval, Mario Piris. Coupling Natural Orbital Functional Theory and Many-Body Perturbation Theory by using non-dynamically correlated canonical orbitals. Journal of Chemical Theory and Computation, American Chemical Society, 2021, 17 (12), pp.7562. ⟨10.1021/acs.jctc.1c00858⟩. ⟨cea-03516535⟩

Share

Metrics

Les métriques sont temporairement indisponibles