Exploration of chemical reaction pathways by quantum walk
ORAL
Abstract
When investigating reaction pathways using quantum chemical calculations, the equilibrium structures of the reactants and products (i.e., local minima on the potential energy surface, or PES) and the structure of the transition state are required.
For known chemical reactions, since the structures of the reactants and products are known, methods such as the Nudged Elastic Band method and the String method can be used to find the transition state and investigate the reaction pathway. However, when trying to discover unknown chemical reactions, these methods are not applicable because even the product structures are unknown.
Programs like Global Reaction Route Mapping have been developed to solve such problems on classical computers. However, a challenge in exploring unknown reaction pathways is that the number of equilibrium structures increases exponentially with the number of atoms.
In this research, we propose a quantum algorithm that simultaneously explores multiple unknown reaction pathways. We achieve this by improving the quantum algorithm proposed by Varsamis et al. [1], which performs quantum walks in spaces with applied potentials, and performing a quantum walk on a PES defined on a grid-discretized space.
[1] G. D. Varsamis et al., Eur. Phys. J. Plus 138, 1-10 (2023).
For known chemical reactions, since the structures of the reactants and products are known, methods such as the Nudged Elastic Band method and the String method can be used to find the transition state and investigate the reaction pathway. However, when trying to discover unknown chemical reactions, these methods are not applicable because even the product structures are unknown.
Programs like Global Reaction Route Mapping have been developed to solve such problems on classical computers. However, a challenge in exploring unknown reaction pathways is that the number of equilibrium structures increases exponentially with the number of atoms.
In this research, we propose a quantum algorithm that simultaneously explores multiple unknown reaction pathways. We achieve this by improving the quantum algorithm proposed by Varsamis et al. [1], which performs quantum walks in spaces with applied potentials, and performing a quantum walk on a PES defined on a grid-discretized space.
[1] G. D. Varsamis et al., Eur. Phys. J. Plus 138, 1-10 (2023).
*This work was supported by JSPS KAKENHI Grant Number 25KJ0799 and FoPM, WINGS Program, the University of Tokyo.
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Presenters
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Kazuki Tsuoka
- The University of Tokyo