Saved in:
| Main Authors: | , , , , , , , , , |
|---|---|
| Format: | Preprint |
| Published: |
2024
|
| Subjects: | |
| Online Access: | https://arxiv.org/abs/2402.12708 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866909232730734592 |
|---|---|
| author | Zhao, Shoukuan Tang, Diandong Xiao, Xiaoxiao Wang, Ruixia Sun, Qiming Chen, Zhen Cai, Xiaoxia Li, Zhendong Yu, Haifeng Fang, Wei-Hai |
| author_facet | Zhao, Shoukuan Tang, Diandong Xiao, Xiaoxiao Wang, Ruixia Sun, Qiming Chen, Zhen Cai, Xiaoxia Li, Zhendong Yu, Haifeng Fang, Wei-Hai |
| contents | 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 Schrödinger 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2402_12708 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Quantum computation of conical intersections on a programmable superconducting quantum processor Zhao, Shoukuan Tang, Diandong Xiao, Xiaoxiao Wang, Ruixia Sun, Qiming Chen, Zhen Cai, Xiaoxia Li, Zhendong Yu, Haifeng Fang, Wei-Hai Quantum Physics 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 Schrödinger 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. |
| title | Quantum computation of conical intersections on a programmable superconducting quantum processor |
| topic | Quantum Physics |
| url | https://arxiv.org/abs/2402.12708 |