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

• URL: http://arxiv.org/abs/2405.11015v1
• Date: Fri, 17 May 2024 18:00:00 GMT
• Title: Simulating X-ray absorption spectroscopy of battery materials on a quantum computer
• Authors: Stepan Fomichev, Kasra Hejazi, Ignacio Loaiza, Modjtaba Shokrian Zini, Alain Delgado, Arne-Christian Voigt, Jonathan E. Mueller, Juan Miguel Arrazola,
• Abstract summary: We propose simulating near-edge X-ray absorption spectra as a promising application for quantum computing. We describe three quantum algorithms to compute the X-ray absorption spectrum and provide their cost. One of these is a Monte-Carlo based time-domain algorithm, which is cost-friendly to early fault-tolerant quantum computers.
• Score: 0.0
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• 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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