A Roadmap for Simulating Chemical Dynamics on a Parametrically Driven Bosonic Quantum Device
arXiv:2409.13114 · doi:10.1021/acs.jpclett.4c02864
Abstract
Chemical reactions are commonly described by the reactive flux transferring population from reactants to products across a double-well free energy barrier. Dynamics often involves barrier recrossing and quantum effects like tunneling, zero-point energy motion and interference, which traditional rate theories, such as transition-state theory, do not consider. In this study, we investigate the feasibility of simulating reaction dynamics using a parametrically driven bosonic superconducting Kerr-cat device. This approach provides control over parameters defining the double-well free energy profile, as well as external factors like temperature and the coupling strength between the reaction coordinate and the thermal bath of non-reactive degrees of freedom. We demonstrate the effectiveness of this protocol by showing that the dynamics of proton transfer reactions in prototypical benchmark model systems, such as hydrogen bonded dimers of malonaldehyde and DNA base pairs, could be accurately simulated on currently accessible Kerr-cat devices.
53 pages including references and supporting material, 19 figures, revised
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- Simulating electronic structure on bosonic quantum computers
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- Delocalized Excitation Transfer in Open Quantum Systems with Long-Range Interactions
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