从计算物理学角度深入解析与锂电池特性关联的物理基础，对优化锂电池的设计并推动其发展具有重要的指导意义。文章系统总结了锂电池中物理现象与物理原理的对应关系，通过分析物理模型及其作用机制，勾勒出锂电池模型的物理图像，提炼出相关描述因子及其计算物理方法。针对锂电池中科学问题的计算、模拟与仿真多尺度技术的发展，以及近年来基于机器学习与高通量计算方法的研究进展，可以预见多尺度模拟与高智能计算技术的结合将极大地推进锂电池的快速发展。在锂电池的仿真研究中，确立计算方法尺度、科学基础理论、储能机制与系统的物理形态、仿真与实践的物理关系及科学基础与工程应用构造的五维一体化锂电池分析体系，无论对揭示锂电池中基本物理原理、电池本质属性、计算物理学之间的科学关系，还是对发展基于物理基本原理模型的电池体系构效关系和调控方法，都具有里程碑式的意义。 Abstract: The physical fundamentals related to the characteristics of lithium batteries are analyzed from the perspective of computational physics, which has important significance for optimizing the design and promoting the development of the batteries. By analyzing and linking the physical model with battery performance, the relevant factors and computational methods are extracted. We also review the development of multi-scale technologies for computing, modeling, and simulating the scientific issues, as well as recent research progress, based on machine learning and high-throughput computing methods. It is foreseeable that the combination of multi-scale simulation and highly intelligent computing technology will greatly promote the rapid development of lithium batteries. Establishing a five-dimensional integrated system to analyze the scale of the calculation, the basic scientific theory, the physical form of the energy storage mechanism and system, the relationship between simulation and practice, and the scientific basis for engineering applications will be of great significance not only for revealing the relationship between the basic principles and computational physics of lithium batteries, but also for understanding the structureperformance relationship and developing the regulation of battery systems.