Developing high-performance materials is critical for diverse energy applications to increase efficiency, improve sustainability and reduce costs. Classical computational methods have enabled important breakthroughs in energy materials development, but they face scaling and time-complexity limitations, particularly for high-dimensional or strongly correlated material systems. Quantum computing (QC) promises to offer a paradigm shift by exploiting quantum bits with their superposition and entanglement to address challenging problems intractable for classical approaches. This perspective discusses the opportunities in leveraging QC to advance energy materials research and the challenges QC faces in solving complex and high-dimensional problems. We present cases on how QC, when combined with classical computing methods, can be used for the design and simulation of practical energy materials. We also outline the outlook for error-corrected, fault-tolerant QC capable of achieving predictive accuracy and quantum advantage for complex material systems.

翻译：开发高性能材料对于提升能源应用效率、改善可持续性和降低成本至关重要。经典计算方法已在能源材料研发中取得重要突破，但其面临扩展性与时间复杂度的限制，尤其对于高维或强关联材料体系。量子计算通过利用量子比特的叠加与纠缠特性，有望为解决经典方法难以处理的复杂问题带来范式转变。本文探讨了利用量子计算推进能源材料研究的机遇，以及量子计算在解决复杂高维问题时所面临的挑战。我们通过案例展示了量子计算与经典计算方法相结合如何用于实际能源材料的设计与模拟。同时，我们展望了具备纠错能力的容错量子计算在复杂材料体系中实现预测精度与量子优势的发展前景。