PsiQuantum report outlines how quantum computing can accelerate battery development

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PsiQuantum, which is building the world’s first utility-scale quantum computer, has released details of a new analysis of how electrolyte molecules in Lithium-ion batteries (LiB) can be simulated on a fault-tolerant quantum computer, which it says will enable the breakthroughs sought by automotive manufacturers in next-generation battery design.

Information on the development is outlined in a peer-reviewed technical paper titled Fault-tolerant resource estimate for quantum chemical simulations: Case study on Li-ion battery electrolyte molecules that PsiQuantum co-authored with Mercedes-Benz R&D. The paper, published in the journal Physical Review Research, offers a methodical account of how fault-tolerant quantum computing can accelerate battery designs, including Lithium-ion (Li-ion) batteries, the most ubiquitous technology for electric vehicle battery design today.

Development of new Li-ion batteries currently involves a significant amount of trial and error. In principle, this slow and expensive R&D process could be dramatically accelerated by simulating and validating new chemistries in silico, as is now routine for applications such as aerodynamics, mechanical design, and others. However, conventional supercomputers struggle to simulate the crucially important quantum behavior of the molecules and reactions in question. Quantum computers promise to overcome this constraint.

PsiQuantum’s team investigated quantum algorithms for simulating effects of the common electrolyte additive, fluoroethylene carbonate. Their analysis of these electrolyte simulations uncovered new optimizations, only apparent at the scale of fault-tolerant quantum computation, which reduced the resource overhead of the application to be more manageable. They also demonstrated the utility of a method specific to photonic quantum computing known as interleaving, which enables the time and memory resources of a quantum computer to be traded off. These breakthroughs mark a significant advancement toward the goal of efficient chemistry simulations on a quantum computer.

“Better batteries are vital for our continued transition away from fossil fuels towards more sustainable forms of transport and energy storage,” said Pete Shadbolt, chief scientific officer at PsiQuantum. “We’ve been able to optimize and enhance how a quantum computer can improve the molecular design of batteries by carefully considering how fault-tolerant machines of the future will operate. In light of greater recognition that error correction will be required to run useful quantum algorithms, customers are coming to us to understand fault-tolerant programming and resource requirements when assessing potential applications.”

In the paper, the PsiQuantum team assessed how existing ideas in quantum algorithms can be implemented in, and optimized for, fault tolerant hardware – a critical and difficult step needed to have any idea about how difficult the algorithms will be to run. They found that when run on a fault-tolerant quantum computer, these approaches will be able to simulate otherwise impossible electrolyte interactions within hours.

PsiQuantum’s research provided a comprehensive analysis of the resources and costs necessary to execute this algorithm for a variety of candidate molecules, including details on how to compile and run this algorithm on the fault-tolerant quantum architecture that PsiQuantum is building.

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Lawrence has been covering engineering subjects – with a focus on motorsport technology – since 2007 and has edited and contributed to a variety of international titles. Currently he is responsible for content across UKI Media & Events' portfolio of websites while also writing for the company's print titles.

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