Lithium-ion batteries (LIBs) are critical in modern energy storage systems, powering everything from portable electronics to electric vehicles. However, optimizing their performance and longevity remains a significant challenge. Quantum simulation has emerged as a promising tool to model the complex electrochemical processes within LIBs, offering insights into charging mechanisms and degradation pathways th'at classical methods struggle to capture. This paper presents a systematic literature review of quantum simulation techniques applied to LIBs, focusing on charging and degradation modeling. We analyze the current state-of-the-art, identify key techniques, and discuss the potential of quantum computing to revolutionize battery research. Our findings highlight the advantages of quantum simulations in capturing quantum mechanical and quantum chemistry effects which are critical for accurate battery modeling. Trends in the literature suggest a move toward algorithm optimization, integration with classical methods, and the development of quantum-inspired techniques.
Lithium-ion batteries (LIBs) are critical in modern energy storage systems, powering everything from portable electronics to electric vehicles. However, optimizing their performance and longevity remains a significant challenge. Quantum simulation has emerged as a promising tool to model the complex electrochemical processes within LIBs, offering insights into charging mechanisms and degradation pathways th'at classical methods struggle to capture. This paper presents a systematic literature review of quantum simulation techniques applied to LIBs, focusing on charging and degradation modeling. We analyze the current state-of-the-art, identify key techniques, and discuss the potential of quantum computing to revolutionize battery research. Our findings highlight the advantages of quantum simulations in capturing quantum mechanical and quantum chemistry effects which are critical for accurate battery modeling. Trends in the literature suggest a move toward algorithm optimization, integration with classical methods, and the development of quantum-inspired techniques.
Sodium-ion batteries (SIBs) are becoming progressively more prevalent as a feasible substitute for lithium-ion batteries (LIBs) due to the rising need for affordable and sustainable energy storage on a worldwide scale. Because sodium is abundant and relatively inexpensive, SIBs seem appealing. However, the intricacy of their electrochemical properties, which includes ion transport, intercalation kinetics, and thermal characteristics poses a hindrance to their broad adoption. Current available classical algorithms struggle with scalability, nonlinearity, and computational intensity of electrical vehicle (EV) battery models. This paper proposes a quantum-assisted state estimation framework tailored to enhance predictive accuracy and computational robustness of battery state estimation using a hybrid quantum-classical model. Our approach proposes utilizing simulated data derived from a physics-based pseudo-twodimensional (P2D) electrochemical model to train and validate a variational quantum circuit (VQC) designed for state of charge (SOC) and voltage prediction. Although no quantum hardware execution is performed in this study, rather this work introduces a framework and simulation-ready methodology for future deployment. The results show theoretical viability and potential for superior (hybrid) quantum performance compared to classical-only models, laying the groundwork for quantumenhanced battery management systems.
Given their high power density, low discharge rate, and decreasing cost, rechargeable lithium-ion batteries (LiBs) have found a wide range of applications such as power grid-level storage systems, electric vehicles (EVs), and mobile devices. Developing a framework to accurately model the nonlinear degradation process of LiBs, which is indeed a supervised learning problem, becomes an important research topic. This paper presents a classical-quantum hybrid machine learning approach to capture the LiB degradation model that assesses the loss of battery cell life from the operating profiles. Our work is motivated by recent advances in quantum computers as well as the similarity between neural networks and quantum circuits. Similarly to adjusting weight parameters in conventional neural networks, the parameters of the quantum circuit, namely, the degree of freedom of the qubits, can be tuned to learn a nonlinear function in a supervised learning fashion. As a proof of concept paper, our obtained numerical results with the battery dataset provided by NASA demonstrate the ability of the quantum neural networks in modeling the nonlinear relationship between the degraded capacity and the operating cycles. We also discuss the potential advantage of the quantum approach compared to conventional neural networks in classical computers in dealing with massive data, especially in the context of future penetration of EVs and energy storage.
The urgent need for high-performance, sustainable electric vehicle (EV) batteries has driven the exploration of advanced computational methods to accelerate material discovery. Traditional approaches, such as Density Functional Theory (DFT) and Hartree-Fock, face inherent limitations in simulating the complex quantum behaviors of novel battery materials. This paper introduces a pioneering framework leveraging quantum computing, specifically the Variational Quantum Eigen solver (VQE), to overcome these challenges and optimize solid-state battery materials. We focus on Lithium Thiophosphate (Li3PS44), a promising electrolyte for next-generation batteries, and demonstrate how quantum simulations can provide a deeper understanding of electronic structures and electrochemical reactions at an unprecedented level of precision. By benchmarking quantum results against classical methods, we highlight the transformative potential of quantum algorithms to capture intricate electron correlations and reaction dynamics, offering more accurate predictions for material performance. Our findings suggest that quantum computing not only offers a significant leap in the accuracy of battery material simulations but also paves the way for scalable, data-driven optimization of next-generation energy storage systems.
Quantum computers hold significant promise for the efficient and accurate simulation of strongly correlated materials, including those critical to next-generation battery technologies. However, current quantum hardware is constrained by limited qubit counts and susceptibility to decoherence, making exact simulations of complex materials infeasible. In response, the Noisy Intermediate-Scale Quantum (NISQ) era has fostered the development of hybrid quantum-classical algorithms that can operate effectively within these limitations. In this work, we apply NISQ-compatible methods to investigate fundamental processes occurring inside battery systems, especially in organic electrode materials. A key aspect of our approach is the decomposition of these systems into active spaces - reduced regions that capture the most chemically relevant electrons and interactions. Within these active spaces, quantum algorithms are employed to resolve the electronic structure with high precision. By strategically focusing quantum computational resources where they are most impactful, our approach highlights the potential of quantum computing in advancing the fundamental understanding of battery materials - marking an early but significant step toward practical quantum simulations in energy storage research.
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 techniques, 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.
Energy storage devices such as lithium-ion batteries and supercapacitors are essential for portable electronics, electric vehicles, and renewable energy systems, yet their long-term reliability is limited by capacity degradation. Accurate prediction of state-of-health (SOH), state-of-charge (SOC), and capacity retention are therefore critical for extending device lifetimes and improving safety. Classical machine learning (ML) methods including LSTMs, CNNs, and ensemble approaches have achieved success in forecasting degradation trends, but they face limitations in scalability, data requirements, and capturing complex electrochemical behaviors. Quantum computing, and in particular quantum machine learning (QML), offers new opportunities by exploiting superposition and entanglement to process information more efficiently and compactly. This review surveys recent advances in applying QML to energy storage, with a focus on CQ approaches (classical data–quantum processing), distinguishing Hybrid-CQ architectures. Comparative analyses highlight trade-offs: CQ and Hybrid-CQ models achieve higher accuracy and parameter efficiency but are constrained by noise, limited qubits, and slower runtimes on real devices. Looking forward, integrating error-mitigation strategies, benchmarking on actual quantum hardware, and embedding physics-informed modeling are critical to closing the gap between theoretical promise and practical deployment. Beyond prediction tasks, quantum approaches hold potential for dynamic charging optimization, materials discovery, and quantum battery concepts. Collectively, these developments underscore how QML can complement and eventually surpass classical ML, paving the way toward more accurate, sustainable, and efficient energy storage systems.