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

Péter R Surján¹, Ágnes Szabados¹

¹Laboratory of Theoretical Chemistry, Institute of Chemistry, Faculty of Science, ELTE, Eötvös Loránd University, P. O. Box 32, H-1518 112 Budapest, Hungary.

Journal of Chemical Theory and Computation

|April 20, 2022

Summary

This summary is machine-generated.

Localization diagrams in many-body perturbation theory can be simplified. These diagrams, arising from Fockian elements, are implicitly handled by dressed two-electron integrals in localized orbital calculations.

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Area of Science:

Quantum Chemistry
Computational Physics
Theoretical Chemistry

Background:

Many-body perturbation theory (MBPT) is crucial for accurate electronic structure calculations.
Localized orbitals simplify calculations but introduce complexities like localization diagrams.
Davidson-Kapuy MBPT is a common method for treating electron correlation.

Purpose of the Study:

To demonstrate that explicit treatment of localization diagrams is unnecessary in Davidson-Kapuy MBPT with localized orbitals.
To propose an alternative approach using dressed two-electron integrals.

Main Methods:

Analysis of Fockian elements and their contribution to localization diagrams.
Reformulation of the Davidson-Kapuy MBPT to incorporate dressed two-electron integrals.
Theoretical investigation of the equivalence between explicit diagram handling and the proposed method.

Main Results:

Localization diagrams originating from off-diagonal Fockian elements do not require explicit calculation.
Dressed two-electron integrals effectively account for the contributions of these diagrams.
The proposed method simplifies the computational procedure for MBPT with localized orbitals.

Conclusions:

The explicit handling of localization diagrams can be avoided in Davidson-Kapuy MBPT using localized orbitals.
Dressed two-electron integrals offer a computationally efficient alternative.
This simplification enhances the practicality of high-level electronic structure calculations.