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Updated: Sep 16, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Quantum many-body linear algebra, Hamiltonian moments, and a coupled-cluster inspired framework
Yuhang Ai1, Huanchen Zhai1, Johannes Tölle1
1Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, USA.
None:
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.
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