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Title: Quantum algorithm for polaritonic chemistry based on an exact ansatz
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 Schrödinger equation that cavity-modified systems with strong correlation, such as the deformation of rectangular H4coupled 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 H2strongly coupled to a bosonic bath.  more » « less
Award ID(s):
2155082
PAR ID:
10568603
Author(s) / Creator(s):
; ; ;
Publisher / Repository:
IOP Publishing
Date Published:
Journal Name:
Quantum Science and Technology
Volume:
10
Issue:
2
ISSN:
2058-9565
Format(s):
Medium: X Size: Article No. 02LT02
Size(s):
Article No. 02LT02
Sponsoring Org:
National Science Foundation
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