Quantum algorithm for polaritonic chemistry based on an exact ansatz
Year: 2025
Authors: Warren S., Wang Y.C., Benavides-Riveros C.L., Mazziotti D.A.
Autors Affiliation: Univ Chicago, Dept Chem, Chicago, IL 60637 USA; Univ Chicago, James Franck Inst, Chicago, IL 60637 USA; Univ Trento, Pitaevskii BEC Ctr, INO, CNR, I-38123 Trento, Italy; Univ Trento, Dipartimento Fis, I-38123 Trento, Italy.
Abstract: Cavity-modified chemistry uses strong light-matter interactions to modify the electronic properties of molecules in order to enable new physical phenomena such as novel reaction pathways. As cavity chemistry often involves critical regions where configurations become nearly degenerate, the ability to treat multireference problems is crucial to understanding polaritonic systems. In this Letter, we show through the use of a unitary ansatz derived from the anti-Hermitian contracted Schr & ouml;dinger equation that cavity-modified systems with strong correlation, such as the deformation of rectangular H4 coupled to a cavity mode, can be solved efficiently and accurately on a quantum device. In contrast, while our quantum algorithm can be made formally exact, classical-computing methods as well as other quantum-computing algorithms often yield answers that are both quantitatively and qualitatively incorrect. Additionally, we demonstrate the current feasibility of the algorithm on near intermediate-scale quantum hardware by computing the dissociation curve of H2 strongly coupled to a bosonic bath.
Journal/Review: QUANTUM SCIENCE AND TECHNOLOGY
Volume: 10 (2) Pages from: 02LT02-1 to: 02LT02-10
More Information: D A M gratefully acknowledges the U S National Science Foundation Grant No. CHE-2155082 and the U.S. Department of Energy, Office of Basic Energy Sciences, Grant DE-SC0019215. C L B -R gratefully acknowledges financial support from the Royal Society of Chemistry and the European Union’s Horizon Europe Research and Innovation program under the Marie Sk & lstrok;odowska-Curie Grant Agreement n degrees 101065295-RDMFTforbosons. Views and opinions expressed are however those of the author only and do not necessarily reflect those of the European Union or the European Research Executive Agency. We acknowledge the use of IBM Quantum services for this work. The views expressed are those of the authors and do not reflect the official policy or position of IBM or the IBM Quantum team.KeyWords: polaritons; strong electron correlation; density matrix methods; contracted quantum eigensolver; mixed particles; wave function ansatzDOI: 10.1088/2058-9565/ad9fa5Citations: 1data from “WEB OF SCIENCE” (of Thomson Reuters) are update at: 2025-03-30References taken from IsiWeb of Knowledge: (subscribers only)