Quantum many-body linear algebra, Hamiltonian moments, and a coupled-cluster inspired framework

Y Yuhang Ai (Division of Chemistry and Chemical Engineering, California Institute of Technology , Pasadena, California 91125,) H Huanchen Zhai (Division of Chemistry and Chemical Engineering, California Institute of Technology , Pasadena, California 91125,) J Johannes Tölle (Department of Chemistry, University of Hamburg and The Hamburg Centre for Ultrafast Imaging (CUI) 2 , 22761 Hamburg,) G Garnet Kin-Lic Chan (Division of Chemistry and Chemical Engineering)

Abstract

We propose a general strategy to develop quantum many-body approximations of primitives in linear algebra algorithms. As a practical example, we introduce a coupled-cluster inspired framework to produce approximate Hamiltonian moments and demonstrate its application in various linear algebra algorithms for ground state estimation. Through numerical examples, we illustrate the difference between the ground-state energies arising from quantum many-body linear algebra and those from the analogous many-body perturbation theory. Our results support the general idea of designing quantum many-body approximations outside of perturbation theory, providing a route to new algorithms and approximations.

Article Details

Volume / Issue Vol. 163, Issue 1
Published July 07, 2025
ISSN 0021-9606
Publisher American Institute of Physics

Journal Info

The Journal of Chemical Physics

American Institute of Physics

ISSN: 0021-9606 Physical Sciences

Authors (4)

Y

Yuhang Ai

Division of Chemistry and Chemical Engineering, California Institute of Technology , Pasadena, California 91125,

H

Huanchen Zhai

Division of Chemistry and Chemical Engineering, California Institute of Technology , Pasadena, California 91125,

J

Johannes Tölle

Department of Chemistry, University of Hamburg and The Hamburg Centre for Ultrafast Imaging (CUI) 2 , 22761 Hamburg,

G

Garnet Kin-Lic Chan

Division of Chemistry and Chemical Engineering