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arXiv · 2405.11015

Simulating X-ray absorption spectroscopy of battery materials on a quantum computer

Stepan Fomichev·Kasra Hejazi·Ignacio Loaiza·Modjtaba Shokrian Zini·Alain Delgado·Arne-Christian Voigt·Jonathan E. Mueller·Juan Miguel Arrazola
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Abstract

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.

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Stepan Fomichev, Kasra Hejazi, Ignacio Loaiza, Modjtaba Shokrian Zini, Alain Delgado, Arne-Christian Voigt, Jonathan E. Mueller, Juan Miguel Arrazola. 2024-05-17. Simulating X-ray absorption spectroscopy of battery materials on a quantum computer. https://arxiv.org/abs/2405.11015

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