2023/10/03 by Mohammad Hassan, Hassan, Mohammad, Fabijan Pavošević +5 · 1 citation
Computer Science · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Neural Networks and Reservoir Computing #Quantum Information and Cryptography #Quantum Physics (quant-ph) #Strong Light-Matter Interactions
paper · pdf · doi:10.48550/arxiv.2310.02100
openalex publication_date 2023/10/03 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
The recent advent of quantum algorithms for noisy quantum devices offers a new route toward simulating strong light-matter interactions of molecules in optical cavities for polaritonic chemistry. In this work, we introduce a general framework for simulating electron-photon coupled systems on small, noisy quantum devices. This method is based on the variational quantum eigensolver (VQE) with the polaritonic unitary coupled cluster (PUCC) ansatz. To achieve chemical accuracy, we exploit various symmetries in qubit reduction methods, such as electron-photon parity, and use recently developed error mitigation schemes, such as the reference zero-noise extrapolation method. We explore the robustness of the VQE-PUCC approach across a diverse set of regimes for the bond length, cavity frequency, and coupling strength of the H2 molecule in an optical cavity. To quantify the performance, we measure two properties: ground-state energy, fundamentally relevant to chemical reactivity, and photon number, an experimentally accessible general indicator of electron-photon correlation.