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

TL;DR

This paper presents a quantum algorithm for simulating key properties of lithium-ion batteries, including cell voltages and ionic mobility, using fault-tolerant quantum computers to improve accuracy over classical methods.

Contribution

It introduces a comprehensive quantum algorithm based on first-quantization techniques for simulating battery materials and estimates the resources needed for realistic cathode material simulations.

Findings

Quantum algorithms can compute battery properties from ground-state energies.

Explicit methods for preparing approximate ground states are provided.

Resource estimation for simulating a realistic cathode material is performed.

Abstract

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 they 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 is the core calculation 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 perform the first estimation of the resources required to implement a quantum algorithm for simulating a realistic cathode material, dilithium iron silicate.