Quantum simulation of excited states from parallel contracted quantum eigensolvers

Benavides-Riveros, Carlos L.; Wang, Yuchen; Warren, Samuel; Mazziotti, David A.

doi:10.1088/1367-2630/ad2d1d

Title: Quantum simulation of excited states from parallel contracted quantum eigensolvers

Journal Article · 14 March 2024 · New Journal of Physics

DOI: https://doi.org/10.1088/1367-2630/ad2d1d · OSTI ID:2323964

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Abstract Computing excited-state properties of molecules and solids is considered one of the most important near-term applications of quantum computers. While many of the current excited-state quantum algorithms differ in circuit architecture, specific exploitation of quantum advantage, or result quality, one common feature is their rooting in the Schrödinger equation. However, through contracting (or projecting) the eigenvalue equation, more efficient strategies can be designed for near-term quantum devices. Here we demonstrate that when combined with the Rayleigh–Ritz variational principle for mixed quantum states, the ground-state contracted quantum eigensolver (CQE) can be generalized to compute any number of quantum eigenstates simultaneously. We introduce two excited-state (anti-Hermitian) CQEs that perform the excited-state calculation while inheriting many of the remarkable features of the original ground-state version of the algorithm, such as its scalability. To showcase our approach, we study several model and chemical Hamiltonians and investigate the performance of different implementations.

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Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0019215

OSTI ID:: 2323964

Journal Information:: New Journal of Physics, Journal Name: New Journal of Physics Journal Issue: 3 Vol. 26; ISSN 1367-2630

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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