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.