2023/07/13 by Fabijan Pavošević, Ivano Tavernelli, Pavošević, Fabijan +3 · 1 citation
Computer Science · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Quantum Computing Algorithms and Architecture #Quantum Information and Cryptography #Quantum and electron transport phenomena
paper · pdf · doi:10.48550/arxiv.2307.07092
openalex publication_date 2023/07/13 · openalex created_date 2023/07/18 · openalex updated_date 2026/08/01
Quantum computers have emerged as a promising platform to simulate the strong electron correlation that is crucial to catalysis and photochemistry. However, owing to the choice of a trial wave function employed in the popular hybrid quantum-classical variational quantum eigensolver (VQE) algorithm, the accurate simulation is restricted to certain classes of correlated phenomena. Herein, we combine the spin-flip (SF) formalism with the unitary coupled cluster with singles and doubles (UCCSD) method via the quantum equation-of-motion (qEOM) approach to allow for an efficient simulation of a large family of strongly correlated problems. In particular, we show that the developed qEOM-SF-UCCSD/VQE method outperforms its UCCSD/VQE counterpart for simulation of the cis-trans isomerization of ethylene and the automerization of cyclobutadiene. The predicted qEOM-SF-UCCSD/VQE barrier heights for these two problems are in a good agreement with the experimentally determined values. The methodological developments presented herein will further stimulate investigation of this approach for the simulation of other types of correlated/entangled phenomena on a quantum computer.