Simulation of chemical reaction dynamics based on quantum computing
- URL: http://arxiv.org/abs/2303.08571v2
- Date: Mon, 27 Mar 2023 08:54:50 GMT
- Title: Simulation of chemical reaction dynamics based on quantum computing
- Authors: Qiankun Gong, Qingmin Man, Ye Li, Menghan Dou, Qingchun Wang, Yu-Chun
Wu, Guo-Ping Guo
- Abstract summary: We develop the ab initio molecular dynamics based on quantum computing to simulate reaction dynamics.
We use this approach to calculate Hessian matrix and evaluate resources.
Our results suggest that it is reliable to characterize the molecular structure, property, and reactivity.
- Score: 1.9441762996158096
- License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
- Abstract: The molecular energies of chemical systems have been successfully calculated
on quantum computers, however, more attention has been paid to the dynamic
process of chemical reactions in practical application, especially in catalyst
design, material synthesis. Due to the limited the capabilities of the noisy
intermediate scale quantum (NISQ) devices, directly simulating the reaction
dynamics and determining reaction pathway still remain a challenge. Here we
develop the ab initio molecular dynamics based on quantum computing to simulate
reaction dynamics by extending correlated sampling approach. And, we use this
approach to calculate Hessian matrix and evaluate computation resources. We
test the performance of our approach by simulating hydrogen exchange reaction
and bimolecular nucleophilic substitution SN2 reaction. Our results suggest
that it is reliable to characterize the molecular structure, property, and
reactivity, which is another important expansion of the application of quantum
computing
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