Quantum Computation of Conical Intersections on a Programmable Superconducting Quantum Processor

• DOI: 10.1021/acs.jpclett.4c01314
• Publication Date: 2024-07-08T16:00:28Z
• Authors: Shoukuan Zhao; Diandong Tang; Xiaoxiao Xiao; Ruixia Wang; Qiming Sun; Zhen Chen; Xiaoxia Cai; Zhendong Li; Haifeng Yu; Wei-Hai Fang
• Keywords: Quantum Physics; FOS: Physical sciences; Quantum Physics (quant-ph)

Conical intersections (CIs) are pivotal in many photochemical processes. Traditional quantum chemistry methods, such as the state-average multiconfigurational face computational hurdles solving electronic Schrödinger equation within active space on classical computers. While computing offers a potential solution, its feasibility studying CIs, particularly real hardware, remains largely unexplored. Here, we present first successful realization of hybrid quantum-classical complete self-consistent field method based variational eigensolver (VQE-SA-CASSCF) superconducting processor. This approach is applied to investigate CIs two prototypical systems─ethylene (C