Simulation of a Diels-Alder Reaction on a Quantum Computer
Fuente:
arXiv
Saved in:
| Main Authors: | , , , , , , |
|---|---|
| Format: | Preprint |
| Published: |
2024
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866912107818123264 |
|---|---|
| author | Liepuoniute, Ieva Motta, Mario Pellegrini, Thaddeus Rice, Julia E. Gujarati, Tanvi P. Gil, Sofia Jones, Gavin O. |
| author_facet | Liepuoniute, Ieva Motta, Mario Pellegrini, Thaddeus Rice, Julia E. Gujarati, Tanvi P. Gil, Sofia Jones, Gavin O. |
| contents | The simulation of chemical reactions is an anticipated application of quantum computers. Using a Diels-Alder reaction as a test case, in this study we explore the potential applications of quantum algorithms and hardware in investigating chemical reactions. Our specific goal is to calculate the activation barrier of a reaction between ethylene and cyclopentadiene forming a transition state. To achieve this goal, we use quantum algorithms for near-term quantum hardware (entanglement forging and quantum subspace expansion) and classical post-processing (many-body perturbation theory) in concert. We conduct simulations on IBM quantum hardware using up to 8 qubits, and compute accurate activation barriers in the reaction between cyclopentadiene and ethylene by accounting for both static and dynamic electronic correlation. This work illustrates a hybrid quantum-classical computational workflow to study chemical reactions on near-term quantum devices, showcasing the potential of quantum algorithms and hardware in accurately calculating activation barriers. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2403_08107 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Simulation of a Diels-Alder Reaction on a Quantum Computer Liepuoniute, Ieva Motta, Mario Pellegrini, Thaddeus Rice, Julia E. Gujarati, Tanvi P. Gil, Sofia Jones, Gavin O. Quantum Physics Chemical Physics Computational Physics The simulation of chemical reactions is an anticipated application of quantum computers. Using a Diels-Alder reaction as a test case, in this study we explore the potential applications of quantum algorithms and hardware in investigating chemical reactions. Our specific goal is to calculate the activation barrier of a reaction between ethylene and cyclopentadiene forming a transition state. To achieve this goal, we use quantum algorithms for near-term quantum hardware (entanglement forging and quantum subspace expansion) and classical post-processing (many-body perturbation theory) in concert. We conduct simulations on IBM quantum hardware using up to 8 qubits, and compute accurate activation barriers in the reaction between cyclopentadiene and ethylene by accounting for both static and dynamic electronic correlation. This work illustrates a hybrid quantum-classical computational workflow to study chemical reactions on near-term quantum devices, showcasing the potential of quantum algorithms and hardware in accurately calculating activation barriers. |
| title | Simulation of a Diels-Alder Reaction on a Quantum Computer |
| topic | Quantum Physics Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2403.08107 |