Tensor decomposition methods for correlated electron pairs

2018/05/16 by Airi Kawasaki, Kawasaki, Airi, Osamu Sugino +1
Chemistry · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced NMR Techniques and Applications #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Strongly Correlated Electrons (cond-mat.str-el) #Tensor decomposition and applications

paper · pdf · doi:10.48550/arxiv.1805.06138

openalex publication_date 2018/05/16 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

We analyze wave functions constructed as a sum of product of two-electron functions, or as a polynomial of geminals, to investigate their ability to represent the ground state of a strongly correlated few-body system. The known difficulty associated with variational determination of the total energy is overcome by applying a tensor decomposition method called Waring decomposition. Convergence speed of the total energy is compared for various polynomial types. The result provides information bridging between geminal product wave functions and the full-CI in the strongly correlated regime, thereby enriching knowledge on the hierarchy of molecular orbital theories of electron pairs.

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