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Novel perturbative and variational methods for stronger correlations: general discussion.

Authors :
Abraham, Vibin
Atalar, Kemal
Berard, Kenneth O.
Booth, George H.
Burton, Hugh G. A.
Chan, Garnet K.-L.
Evangelista, Francesco A.
Filip, Maria-Andreea
Giner, Emmanuel
Gunasekera, Alexander
Knowles, Peter J.
Lepetit, Marie-Bernadette
Liao, Ke
Loos, Pierre-François
Magnusson, Erika
Mayhall, Nicholas J.
Mejuto-Zaera, Carlos
Neese, Frank
Neufeld, Verena A.
Ntola, Pinkie
Source :
Faraday Discussions; 2024, Issue 254, p191-215, 25p
Publication Year :
2024

Abstract

The article "Novel perturbative and variational methods for stronger correlations: general discussion" delves into the quantification of electron correlation through quantum states and molecular Hamiltonians. It emphasizes the challenges of predicting correlation levels and the significance of kinematic measures in understanding quantum state structures. Various quantum chemistry methods like singlet excitations and coupled cluster theory are explored to study electronic states in molecular systems, with a focus on accuracy and efficiency through chemical intuition and symmetry constraints. The text showcases different researchers' efforts in developing and applying these methods to enhance the understanding of electronic structures and properties in molecular systems. [Extracted from the article]

Details

Language :
English
ISSN :
13596640
Issue :
254
Database :
Complementary Index
Journal :
Faraday Discussions
Publication Type :
Academic Journal
Accession number :
180701355
Full Text :
https://doi.org/10.1039/d4fd90041c