Analog Quantum Simulation of Coupled Electron-Nuclear Dynamics in Molecules
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| Format: | Preprint |
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2024
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| _version_ | 1866914359456825344 |
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| author | Ha, Jong-Kwon MacDonell, Ryan J. |
| author_facet | Ha, Jong-Kwon MacDonell, Ryan J. |
| contents | Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or involve the Born-Oppenheimer (BO) approximation and pre-calculation of electronic states on classical computers. We present the first quantum simulation approach for molecular vibronic dynamics in a pre-BO framework with an analog mapping of nuclear degrees of freedom, i.e. without the separation of electrons and nuclei, by mapping the molecular Hamiltonian to a device with coupled qubits and bosonic modes. We perform a proof-of-principle emulation of our ansatz using a single-mode model system which represents vibronic dynamics of chemical systems, such as nonadiabatic charge transfer involving polarization of the medium, and propose an implementation of our approach on a trapped-ion device. We show that our approach has exponential savings in resource and computational costs compared to the equivalent classical algorithms. Furthermore, our approach has a much smaller resource and implementation scaling than the existing pre-BO quantum algorithms for chemical dynamics. The low cost of our approach will enable an exact treatment of electron-nuclear dynamics on near-term quantum devices. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2409_04427 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Analog Quantum Simulation of Coupled Electron-Nuclear Dynamics in Molecules Ha, Jong-Kwon MacDonell, Ryan J. Quantum Physics Chemical Physics Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or involve the Born-Oppenheimer (BO) approximation and pre-calculation of electronic states on classical computers. We present the first quantum simulation approach for molecular vibronic dynamics in a pre-BO framework with an analog mapping of nuclear degrees of freedom, i.e. without the separation of electrons and nuclei, by mapping the molecular Hamiltonian to a device with coupled qubits and bosonic modes. We perform a proof-of-principle emulation of our ansatz using a single-mode model system which represents vibronic dynamics of chemical systems, such as nonadiabatic charge transfer involving polarization of the medium, and propose an implementation of our approach on a trapped-ion device. We show that our approach has exponential savings in resource and computational costs compared to the equivalent classical algorithms. Furthermore, our approach has a much smaller resource and implementation scaling than the existing pre-BO quantum algorithms for chemical dynamics. The low cost of our approach will enable an exact treatment of electron-nuclear dynamics on near-term quantum devices. |
| title | Analog Quantum Simulation of Coupled Electron-Nuclear Dynamics in Molecules |
| topic | Quantum Physics Chemical Physics |
| url | https://arxiv.org/abs/2409.04427 |