Many-Body Perturbation Theory with Localized Orbitals: Accounting for Localization Diagrams as Integral Dressing.

J Chem Theory Comput

Laboratory of Theoretical Chemistry, Institute of Chemistry, Faculty of Science, ELTE, Eötvös Loránd University, P. O. Box 32, H-1518 112 Budapest, Hungary.

Published: May 2022

We argue that the so-called localization diagrams, originating from off-diagonal Fockian elements, do not have to be dealt with explicitly in the Davidson-Kapuy many-body perturbation theory with localized orbitals but can be accounted for by dressed two-electron integrals.

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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9295124PMC
http://dx.doi.org/10.1021/acs.jctc.2c00120DOI Listing

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