Simulating X-ray absorption spectroscopy of battery materials on a quantum computer
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arXiv
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| Main Authors: | , , , , , , , |
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| Format: | Preprint |
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2024
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| _version_ | 1866910452644052992 |
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| author | Fomichev, Stepan Hejazi, Kasra Loaiza, Ignacio Zini, Modjtaba Shokrian Delgado, Alain Voigt, Arne-Christian Mueller, Jonathan E. Arrazola, Juan Miguel |
| author_facet | Fomichev, Stepan Hejazi, Kasra Loaiza, Ignacio Zini, Modjtaba Shokrian Delgado, Alain Voigt, Arne-Christian Mueller, Jonathan E. Arrazola, Juan Miguel |
| contents | X-ray absorption spectroscopy is a crucial experimental technique for elucidating the mechanisms of structural degradation in battery materials. However, extracting information from the measured spectrum is challenging without high-quality simulations. In this work, we propose simulating near-edge X-ray absorption spectra as a promising application for quantum computing. It is attractive due to the ultralocal nature of X-ray absorption that significantly reduces the sizes of problems to be simulated, and because of the classical hardness of simulating spectra. We describe three quantum algorithms to compute the X-ray absorption spectrum and provide their asymptotic cost. One of these is a Monte-Carlo based time-domain algorithm, which is cost-friendly to early fault-tolerant quantum computers. We then apply the framework to an industrially relevant example, a CAS(22e,18o) active space for an O-Mn cluster in a Li-excess battery cathode, showing that practically useful simulations could be obtained with much fewer qubits and gates than ground-state energy estimation of the same material. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2405_11015 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Simulating X-ray absorption spectroscopy of battery materials on a quantum computer Fomichev, Stepan Hejazi, Kasra Loaiza, Ignacio Zini, Modjtaba Shokrian Delgado, Alain Voigt, Arne-Christian Mueller, Jonathan E. Arrazola, Juan Miguel Quantum Physics Materials Science X-ray absorption spectroscopy is a crucial experimental technique for elucidating the mechanisms of structural degradation in battery materials. However, extracting information from the measured spectrum is challenging without high-quality simulations. In this work, we propose simulating near-edge X-ray absorption spectra as a promising application for quantum computing. It is attractive due to the ultralocal nature of X-ray absorption that significantly reduces the sizes of problems to be simulated, and because of the classical hardness of simulating spectra. We describe three quantum algorithms to compute the X-ray absorption spectrum and provide their asymptotic cost. One of these is a Monte-Carlo based time-domain algorithm, which is cost-friendly to early fault-tolerant quantum computers. We then apply the framework to an industrially relevant example, a CAS(22e,18o) active space for an O-Mn cluster in a Li-excess battery cathode, showing that practically useful simulations could be obtained with much fewer qubits and gates than ground-state energy estimation of the same material. |
| title | Simulating X-ray absorption spectroscopy of battery materials on a quantum computer |
| topic | Quantum Physics Materials Science |
| url | https://arxiv.org/abs/2405.11015 |