Conical intersections (CIs) are pivotal in many photochemical processes. Traditional quantum chemistry methods, such as the state-average multi-configurational methods, face computational hurdles in solving the electronic Schr\"odinger equation within the active space on classical computers. While quantum computing offers a potential solution, its feasibility in studying CIs, particularly on real quantum hardware, remains largely unexplored. Here, we present the first successful realization of a hybrid quantum-classical state-average complete active space self-consistent field method based on the variational quantum eigensolver (VQE-SA-CASSCF) on a superconducting quantum processor. This approach is applied to investigate CIs in two prototypical systems - ethylene (C2H4) and triatomic hydrogen (H3). We illustrate that VQE-SA-CASSCF, coupled with ongoing hardware and algorithmic enhancements, can lead to a correct description of CIs on existing quantum devices. These results lay the groundwork for exploring the potential of quantum computing to study CIs in more complex systems in the future.
@article{arxiv.2402.12708,
title = {Quantum computation of conical intersections on a programmable superconducting quantum processor},
author = {Shoukuan Zhao and Diandong Tang and Xiaoxiao Xiao and Ruixia Wang and Qiming Sun and Zhen Chen and Xiaoxia Cai and Zhendong Li and Haifeng Yu and Wei-Hai Fang},
journal= {arXiv preprint arXiv:2402.12708},
year = {2024}
}
Comments
This paper includes 18 pages, 11 figures and 91 references. This paper has not been submitted to any other journals