Issue 38, 2022

Geminal-based electronic structure methods in quantum chemistry. Toward a geminal model chemistry

Abstract

In this review, we discuss the recent progress in developing geminal-based theories for challenging problems in quantum chemistry. Specifically, we focus on the antisymmetrized geminal power, generalized valence bond, antisymmetrized product of strongly orthogonal geminals, singlet-type orthogonal geminals, the antisymmetric product of 1-reference orbital geminal, also known as the pair coupled cluster doubles ansatz, and geminals constructed from Richardson–Gaudin states. Furthermore, we review various corrections to account for the missing dynamical correlation effects in geminal models and possible extensions to target electronically excited states and open-shell species. Finally, we discuss some numerical examples and present-day challenges for geminal-based models, including a quantitative and qualitative analysis of wave functions, and software availability.

Graphical abstract: Geminal-based electronic structure methods in quantum chemistry. Toward a geminal model chemistry

Article information

Article type
Perspective
Submitted
03 jún 2022
Accepted
06 sep 2022
First published
07 sep 2022

Phys. Chem. Chem. Phys., 2022,24, 23026-23048

Geminal-based electronic structure methods in quantum chemistry. Toward a geminal model chemistry

P. Tecmer and K. Boguslawski, Phys. Chem. Chem. Phys., 2022, 24, 23026 DOI: 10.1039/D2CP02528K

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements