Quantum simulation of excited states from parallel contracted quantum eigensolvers

Year: 2024

Authors: Benavides-Riveros CL., Wang YC., Warren S., Mazziotti DA.

Autors Affiliation: Univ Trento, Pitaevskii BEC Ctr, CNR INO, I-38123 Trento, Italy; Univ Trento, Dipartimento Fis, I-38123 Trento, Italy; Univ Chicago, Dept Chem, Chicago, IL 60637 USA; Univ Chicago, James Franck Inst, Chicago, IL 60637 USA.

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 Schrodinger 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.

Journal/Review: NEW JOURNAL OF PHYSICS

Volume: 26 (3)      Pages from: 33020-1  to: 33020-9

More Information: C L B-R gratefully acknowledge financial support from the European Union’s Horizon Europe Research and Innovation program under the Marie Sk & lstrok;odowska-Curie Grant Agreement No. 101065295. Views and opinions expressed are however those of the authors only and do not necessarily reflect those of the European Union or the European Research Executive Agency. D A M gratefully acknowledges the U.S. Department of Energy, Office of Basic Energy Sciences, Grant DE-SC0019215 and the U.S. National Science Foundation Grant No. CHE-2155082.
KeyWords: excited states; quantum simulation; anti-Hermitian contracted Schrodinger equation; non-unitary transformations; wave function ansatz; contracted quantum eigensolver
DOI: 10.1088/1367-2630/ad2d1d

Citations: 2
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