PsiQuantum, Mercedes-Benz R&D: fault-tolerant quantum computing can accelerate battery designs

PsiQuantum, a company building the first utility-scale quantum computer, with a colleague from Mercedes-Benz R&D, has published an open-access paper in Physical Review Research describing how fault-tolerant quantum computing can accelerate battery designs, including Lithium-ion (Li-ion) batteries (LiB), the most ubiquitous technology for electric vehicle battery design today.

Lithium-ion batteries function during charge and discharge cycles by moving charge from one electrode to another across an electrolyte material. New and improved electrolytes will have a significant impact on various aspects of battery performance, including energy density (efficiency), charging speed, battery life, range, cost, and safety.

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 offer the potential to overcome this constraint.

PsiQuantum’s team investigated quantum algorithms for simulating effects of the common electrolyte additive, fluoroethylene carbonate. The 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 allows the time and memory resources of a quantum computer to be traded off. These breakthroughs mark a significant advancement towards the goal of efficient chemistry simulations on a quantum computer.

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 provides 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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