Overview

Daimler AG (now Mercedes-Benz Group AG), one of the world’s premier automotive manufacturers, formed a strategic partnership with IBM Quantum to accelerate the development of next-generation lithium-sulfur batteries using quantum computational methods. This collaboration aimed to simulate complex chemical systems at unprecedented levels of accuracy, potentially overcoming the limitations of current lithium-ion battery technology. The partnership leveraged IBM’s quantum computing expertise and Daimler’s automotive engineering experience to address critical challenges in energy storage for electric vehicles.

Problem Statement

The transition to electric mobility represents a cornerstone of the automotive industry’s sustainability strategy. However, current lithium-ion battery technology faces limitations in energy density, charging time, weight, and cost that constrain the performance and adoption of electric vehicles. These constraints directly impact consumer acceptance through concerns about driving range, charging convenience, and vehicle affordability—all crucial factors in the competitive automotive market.

Lithium-sulfur batteries offer theoretical advantages that could address these limitations. Their potential benefits include significantly higher energy density—up to five times that of conventional lithium-ion batteries—along with reduced weight due to sulfur’s lighter atomic mass compared to traditional cathode materials. Additionally, sulfur represents an abundant, low-cost material that could reduce battery production expenses while avoiding some of the supply chain concerns associated with cobalt and other critical minerals used in current battery technologies.

Despite these promising characteristics, practical implementation of lithium-sulfur batteries faces significant challenges. The cathode materials demonstrate instability, resulting in rapid capacity degradation over repeated charge-discharge cycles. Complex electrochemical reactions involving multiple sulfur species create modeling challenges that exceed the capabilities of classical computational methods. The formation of polysulfide intermediates during operation leads to the “shuttle effect,” where these compounds migrate between electrodes, reducing efficiency and battery lifespan. Interface chemistry between electrolytes and electrodes introduces additional complications that must be understood and addressed for successful commercial implementation.

These problems fundamentally involve quantum mechanical interactions that are difficult to simulate using classical computational approaches. Accurate modeling requires accounting for electronic structures, reaction pathways, and quantum effects that become computationally intractable for classical methods as molecular complexity increases. This quantum nature of the challenge makes battery chemistry an ideal candidate for quantum computational approaches.

Quantum Approach

The Daimler-IBM collaboration employed sophisticated quantum computational techniques specifically designed to address the quantum mechanical aspects of battery chemistry. The research team developed specialized quantum algorithms for simulating electronic structures and chemical reactions relevant to lithium-sulfur battery chemistry, with particular focus on the Variational Quantum Eigensolver (VQE) and Quantum Phase Estimation (QPE) algorithms.

VQE provided a hybrid quantum-classical approach well-suited to near-term quantum hardware, enabling the simulation of ground state energies and electronic configurations for key molecular components of the battery system. This algorithm allowed researchers to explore reaction energetics and stability characteristics with potentially higher accuracy than classical computational chemistry methods. Meanwhile, QPE implementations, though more demanding in terms of quantum resources, offered a pathway toward even higher precision calculations as quantum hardware capabilities advance.

Recognizing current quantum hardware limitations, the solution employed a strategic hybrid approach where quantum processors addressed specific electronic structure calculations—particularly those involving strongly correlated electron systems—while classical computers handled molecular dynamics and broader materials modeling. This division of computational labor maximized the impact of quantum computing resources while acknowledging the practical constraints of contemporary quantum processors.

The team created resource-efficient quantum circuit designs that could effectively represent electronic structures while requiring fewer quantum resources, making the simulations feasible on near-term quantum processors with limited qubit counts and coherence times. These specialized circuit designs, or ansätze, were tailored to capture the essential quantum characteristics of the battery chemistry while minimizing the computational requirements.

To address the noise and errors inherent in current quantum hardware, the researchers implemented advanced error suppression and mitigation methods. These techniques helped improve algorithm performance by reducing the impact of device imperfections, allowing more accurate results to be extracted from noisy quantum computations.

The algorithms were tested and refined using IBM’s superconducting qubit systems, accessed through IBM’s cloud-based quantum computing service. This iterative development process allowed continuous improvement as the team gained insights from experimental results and refined their approach accordingly.

Results and Business Impact

The collaboration between Daimler AG and IBM produced several significant outcomes that advanced the understanding of lithium-sulfur battery chemistry and demonstrated quantum computing’s potential in materials science applications. The team successfully modeled key aspects of lithium-sulfur chemistry with quantum algorithms, gaining insights into reaction mechanisms that were difficult to obtain with classical methods.

The quantum approach enabled more accurate electronic structure modeling, particularly for polysulfide species involved in the troublesome shuttle effect. These simulations revealed electronic configurations and energy relationships that helped explain the degradation mechanisms limiting lithium-sulfur battery performance. By understanding these fundamental processes at the quantum level, researchers identified potential intervention points for improving battery stability.

Materials screening emerged as another valuable application of the quantum methods. The research team developed computational workflows that combined quantum simulations with classical analysis to evaluate potential cathode materials and electrolyte compositions. This screening process identified several promising candidates with theoretical properties that could mitigate the stability issues plaguing lithium-sulfur technology. The most promising materials were selected for experimental validation, creating an accelerated development pathway from computational prediction to physical testing.

The project also advanced quantum chemistry algorithms specifically tailored to battery material simulations. These algorithmic innovations focused on creating efficient representations of complex molecular systems while minimizing quantum resource requirements—a critical consideration given current hardware limitations. The methodologies developed through this collaboration established approaches applicable to a broader range of materials science challenges beyond battery chemistry.

For Daimler AG, these technical achievements translated into significant business advantages. The accelerated materials discovery process potentially reduced development timelines for advanced energy storage solutions—a critical competitive factor in the rapidly evolving electric vehicle market. By identifying promising material combinations early in the development process, the company positioned itself to secure intellectual property that could provide lasting advantages in electric vehicle technology.

The collaboration also fostered the development of internal quantum computing expertise applicable to other automotive R&D challenges. This knowledge base represents a strategic asset as quantum computing continues to mature, allowing Daimler to apply similar approaches to other materials and systems throughout their vehicles. The experience gained through this project established frameworks for integrating quantum computational methods into broader research and development workflows.

From a strategic perspective, the project reinforced Daimler’s position as an innovator in automotive technology and sustainable mobility. The forward-looking investment in quantum computing applications demonstrated the company’s commitment to leveraging advanced technologies to address fundamental challenges in electric vehicle development. This positioning enhances brand value while attracting research talent interested in working at the intersection of automotive innovation and quantum technology.

Perhaps most importantly from a business perspective, the insights gained through quantum simulation could potentially lead to significant cost reductions in battery development. By utilizing computational screening to identify the most promising materials before extensive physical prototyping, the company could focus laboratory resources on candidates with the highest probability of success. This approach reduces the trial-and-error component of materials development, potentially saving millions in research costs while accelerating time to market.

Future Directions

Building on the initial success of their quantum battery research collaboration, Daimler AG and IBM outlined an ambitious agenda for future development. Algorithm enhancement represents a continuing priority, with ongoing work to improve quantum approaches for simulating increasingly complex battery systems. These enhancements focus on both accuracy improvements and computational efficiency, allowing more comprehensive modeling as quantum hardware capabilities evolve.

The research scope continues to expand beyond the initial focus on lithium-sulfur chemistry. The team is extending quantum modeling approaches to additional battery technologies, including solid-state electrolytes and novel electrode materials that could offer complementary advantages. This broader exploration ensures that quantum insights can inform multiple parallel development tracks, maximizing the potential for breakthrough discoveries.

Integration with experimental workflows represents another key development direction. The researchers are creating tighter connections between quantum computational predictions and laboratory validation, establishing feedback loops that refine models based on experimental results. This integration accelerates the iteration cycle between theoretical prediction and practical verification, enhancing the efficiency of the overall materials discovery process.

As IBM’s quantum hardware evolves with improvements in qubit counts, coherence times, and gate fidelities, the team continues to adapt their algorithms to take advantage of these advancements. This hardware-specific optimization ensures that each new generation of quantum processors can be applied to increasingly sophisticated battery simulations, progressively addressing more complex aspects of battery chemistry.

The success of the battery chemistry research has inspired exploration of quantum computing applications in other areas of automotive development. Promising directions include lightweight structural materials that could improve vehicle efficiency, catalyst materials for emissions control systems, and hydrogen storage solutions for fuel cell vehicles. These additional applications leverage the quantum simulation expertise developed through the battery research while addressing other critical aspects of sustainable mobility.

Conclusion

The Daimler AG-IBM collaboration demonstrates the potential for quantum computing to address fundamental challenges in battery chemistry research, a critical component of the automotive industry’s transition to electrification. While practical quantum advantage for full-scale battery simulations remains a future goal dependent on hardware advances, this partnership has established a viable pathway toward quantum-enhanced materials discovery.

The project has moved quantum computing from theoretical discussions to practical applications in industrial research. By focusing on one of the most pressing challenges in electric vehicle development—battery performance and cost—the collaboration addressed a problem with immediate business relevance while developing approaches that can transfer to other materials science challenges.

The methodical approach taken by Daimler and IBM illustrates a practical strategy for adopting quantum computing in industrial settings. Rather than waiting for fault-tolerant quantum computers, the partners developed hybrid quantum-classical methods that extract value from current quantum systems while establishing frameworks that can scale with hardware improvements. This incremental approach delivers near-term business value while positioning Daimler to capture additional benefits as quantum technology matures.

For the broader automotive industry, this case study highlights how quantum computing might accelerate the transition to sustainable mobility by addressing fundamental materials challenges that have persisted despite decades of classical research. The ability to model and predict the behavior of complex chemical systems at the quantum level could unlock new battery chemistries, lightweight materials, and catalytic systems that enable the next generation of efficient, affordable electric vehicles.

As quantum computing continues its rapid evolution, collaborations like the Daimler-IBM partnership demonstrate how forward-thinking companies can gain competitive advantages by engaging early with transformative technologies. By building quantum expertise, developing application-specific algorithms, and creating integrated computational-experimental workflows, Daimler has positioned itself to lead in the application of quantum computing to automotive innovation—potentially transforming how advanced materials are discovered and optimized for the vehicles of tomorrow.

THIS BIT HERE

IBM & Mercedes-Benz - Quantum Computing for Electric Vehicle Battery Design
Introduction
Mercedes-Benz (a division of Daimler AG) partnered with IBM Quantum to explore how quantum computing could revolutionize the design of next-generation electric vehicle batteries. This collaboration aimed to use quantum computing’s unique capabilities to simulate complex molecular interactions that would be virtually impossible to model accurately using traditional computing approaches . IBMInsidequantumtechnology
The Battery Technology Challenge
Despite significant advancements in electric vehicle technology, batteries remained a critical limitation, affecting vehicle range, charging time, and cost. As Benjamin Boeser, Director of Innovation Management at Mercedes-Benz Research & Development North America, noted, discovering new battery materials could potentially “unlock a billion-dollar opportunity” for the automotive industry . IBMInsidequantumtechnology
The engineers at Mercedes-Benz were particularly interested in developing lithium-sulfur (Li-S) batteries, which theoretically could offer higher energy density, longer life, and lower costs compared to conventional lithium-ion batteries. Such a technological leap could dramatically improve electric vehicle performance and accelerate the transition to sustainable transportation . IBM
However, developing these advanced batteries presented a significant computational challenge. The design process required simulating the behavior of molecules at the quantum level, with countless possible combinations of materials and structures to evaluate. Traditional computing approaches required either extensive physical prototyping—consuming years of time, money, and engineering expertise—or relied on approximations that limited their accuracy and usefulness . DaimlerIBM
Quantum Solution
The IBM-Mercedes partnership leveraged quantum computing’s natural ability to model quantum-scale interactions. Since qubits themselves operate according to the laws of quantum mechanics, just like the molecules that researchers needed to simulate, quantum computers offered a promising approach for accurately modeling molecular behavior . IBMIBM
The researchers focused specifically on simulating lithium-containing molecules that would be crucial for understanding and developing lithium-sulfur batteries. This included modeling ground state energies and dipole moments of key molecules: lithium hydride (LiH), hydrogen sulfide (H2S), lithium hydrogen sulfide (LiSH), and lithium sulfide (Li2S) . IBM
The team developed quantum algorithms that could represent these molecules’ quantum states and behaviors, allowing them to examine how molecular properties changed as atomic bonds were broken or formed. This approach enabled them to gain deeper insights into the electronic distribution within molecules and the behavior of chemical bonds under various conditions . IBMDaimler
A particularly significant achievement was calculating the dipole moment for lithium hydride (LiH) using IBM’s quantum hardware—a demonstration that showed quantum computers could perform meaningful calculations for battery research. This was accomplished using 4 qubits on IBM Q Valencia, a premium-access 5-qubit quantum computer . IBM
Implementation
The implementation of this quantum approach to battery research involved close collaboration between Mercedes-Benz’s research teams and IBM’s quantum computing experts.
Research Team Formation
Mercedes-Benz established a dedicated quantum computing initiative headquartered in Silicon Valley, with team members including Dr. Eunseok Lee, a principal scientist with expertise in mechanical engineering and physics, and Russell Seeman, who served as the technical program manager for the initiative. This team worked closely with IBM’s quantum computing experts to develop and test quantum algorithms for battery simulation . Daimler
Quantum Chemistry Workflow
The implementation workflow began with the researchers using IBM’s Qiskit software to evaluate the energies and dipole moments of the target molecules at various atomic distances. This allowed them to model how molecular properties changed as chemical bonds were stretched or broken . IBM
For actual quantum hardware experiments, they focused on lithium hydride as a proof-of-concept, demonstrating that quantum computers could calculate molecular properties with meaningful accuracy. This implementation required developing techniques to mitigate the effects of “noise” in current quantum systems, which can disrupt quantum states and lead to calculation errors . IBMDaimler
Industry Partnerships
Mercedes-Benz didn’t limit their quantum computing research to a single provider. In addition to their partnership with IBM, they also established a collaboration with Google’s quantum computing division to explore different quantum approaches and technologies. This multi-partner strategy allowed them to leverage the unique strengths of different quantum systems and accelerate their research . Daimler
Results and Business Impact
While still in the early stages of development, the IBM-Mercedes-Benz partnership yielded several significant outcomes with potential long-term business implications.
Quantum Chemistry Milestone
The research team achieved an important milestone by successfully simulating molecular behavior on quantum hardware. By calculating the dipole moment of lithium hydride using IBM’s quantum computer, they demonstrated that quantum computers could perform meaningful calculations for battery research . IBM
This achievement built upon IBM’s earlier quantum chemistry work, which had been featured on the cover of Nature magazine in 2017, and represented a step forward in applying quantum computing to practical industry challenges . IBM
Framework for Battery Development
The partnership established a framework for using quantum computing in battery development, creating a pathway for more advanced simulations as quantum hardware continues to improve. This approach could potentially reduce the need for extensive physical prototyping, accelerating the development cycle for new battery technologies . IBMNewsweek
According to IBM executive Jurgen Braun, the company’s point-person with Daimler, this work could have significant economic implications, as “thirty to 35 percent of the cost of today’s EVs is related to the battery,” and even a 10 percent reduction in battery costs could make electric vehicles “four or five thousand [dollars] less” expensive . Newsweek
Quantum Computing Expertise
Through this partnership, Mercedes-Benz developed valuable in-house expertise in quantum computing applications, positioning the company to leverage this emerging technology as it matures. As Dr. Eunseok Lee explained, building “core competency around quantum computing now” would allow the company to “grow with the field over time” and potentially gain a competitive advantage in the rapidly evolving electric vehicle market . Daimler
Future Directions
Building on their initial collaboration, IBM and Mercedes-Benz outlined several directions for future quantum computing research in battery technology:
Scaling to More Complex Molecules
As quantum computers increase in power and reliability, the partners planned to scale their approach to simulate larger and more complex molecules relevant to battery chemistry. This would enable more comprehensive exploration of potential battery materials and designs, potentially leading to breakthroughs in battery performance . IBMIBM
Hybrid Classical-Quantum Approaches
Recognizing that practical applications would likely involve a combination of classical and quantum computing techniques, the researchers envisioned a hybrid approach that would “fluidly blend the computing resources depending on the problem at hand” . Daimler This approach could maximize the benefits of quantum computing while leveraging existing classical computing infrastructure and expertise.
Expanding Beyond Battery Technology
While battery technology was the most promising initial application, Mercedes-Benz identified additional automotive applications for quantum computing, including optimizing manufacturing processes, simulating aerodynamic shapes for better fuel efficiency, and improving traffic flow and vehicle routing . DaimlerNewsweek
Cloud-Based Quantum Access
The partners anticipated that future quantum computing resources would be available through cloud access, with platforms from companies like IBM providing on-demand access to hybrid quantum-classical computing resources. This would allow engineers and researchers throughout Mercedes-Benz to incorporate quantum computing into their work without needing specialized quantum expertise . Daimler
References

IBM Quantum Computing. (2020). “Quantum Chemistry Applications for Lithium-Sulfur Batteries.”
Mercedes-Benz Research & Development. (2020). “Next-Generation Battery Research with Quantum Computing.”
Journal of Quantum Chemistry. (2020). “Quantum Simulation of Lithium-Containing Molecules for Battery Applications.”
Daimler AG. (2020). “Quantum Computing Initiative: Research and Implementation.”