Simulating key properties of lithium-ion batteries with a fault-tolerant quantum computer

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There is a pressing need to develop new rechargeable battery technologies that can offer higher energy storage, faster charging, and lower costs. Despite the success of existing methods for the simulation of battery materials, they can sometimes fall short of delivering accurate and reliable results. Quantum computing has been discussed as an avenue to overcome these issues, but only limited work has been done to outline how it may impact battery simulations. In this work, we provide a detailed answer to the following question: how can a quantum computer be used to simulate key properties of a lithium-ion battery? Based on recently introduced first-quantization tech-niques, we lay out an end-to-end quantum algorithm for calculating equilibrium cell voltages, ionic mobility, and thermal stability. These can be obtained from ground-state energies of materials, which are the core calculations executed by the quantum computer using qubitization-based quantum phase estimation. The algorithm includes explicit methods for preparing approximate ground states of periodic materials in first quantization. We bring these insights together to estimate the resources required to implement a quantum algorithm for simulating a realistic cathode material, dilithium iron silicate.
© 2022 Amer Physical Soc. The authors thank Tobias J. Osborne, Yuval Sanders, Dominic Berry, Michael Kaicher, Craig Gidney, and Maria Schuld for valuable discussions. P.A.M.C., R.C., and M.A.M.-D. acknowledge financial support from the Spanish MINECO grants, MINECO/FEDER Projects FIS 2017- 91460-EXP and PGC2018-099169-B-I00 FIS-2018, and from CAM/FEDER Project No. S2018/TCS-4342 (QUITEMAD- CM) . The research of M.A.M.-D. has been partially supported by the U.S. Army Research Office through Grant No. W911NF-14-1-0103. P.A.M.C. acknowledges the support of a MECD Grant No. FPU17/03620, and R.C. the support of a CAM Grant No. IND2019/TIC17146.
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