Towards Quantum Simulations of Battery Materials and Cells

Speaker: Prof. Dr. Birger Horstmann, Ulm University/German Aerospace Center, Helmholtz Institute Ulm

Title: Towards Quantum Simulations of Battery Materials and Cells

Abstract: The Noisy Intermediate-Scale Quantum (NISQ) era has brought us early prototypes of quantum platforms. Based on Feynman’s idea of quantum simulations, first quantum algorithms for the simulation of chemical systems are being tested [1]. Although fault-tolerant architectures are yet to be deployed, hybrid algorithms that delegate some part of the computation to a classical device have been successfully employed in the calculation of the electronic structure of molecules and surfaces [1,2].   Electrochemical energy storage, for example in batteries, offers high energy efficiency and suitable energy density for relevant applications. In this talk, the ideas for quantum simulations of battery components and cells are discussed. We introduce the concepts of batteries and motivate the multi-scale approach necessary in this field.   On the one hand, we proposed hybrid quantum algorithms for solving partial differential equations and test it on quantum computers [3]. On the other hand, we discuss our advances to address the quantum chemistry of molecules. Our simulations are executed on current superconductive and ion-trap qubits. 

 Literature 

[1] Cao, Y., et al. (2019). Quantum Chemistry in the Age of Quantum Computing. Chemical Reviews, 119(19), 10856–10915.  

[2] Di Paola, C., et al. (2023). Applicability of Quantum Computing to Oxygen Reduction Reaction Simulations. arXiv preprint arXiv:2307.15823. 

[3] Pool, A. J., Somoza, A. D., Keever, C. M., Lubasch, M., & Horstmann, B. (2024). Nonlinear dynamics as a ground-state solution on quantum computers. arXiv preprint arXiv:2403.16791. 

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