本文综述了第一性原理计算在锂离子电池负极材料中的应用，包括锂离子在负极材料上的吸附和相互作用、结构稳定性、锂离子的扩散、电池反应过程的模拟和实验现象的解释. 第一性原理计算在研究和设计锂离子电池负极材料，特别是其容量、电压、反应过程、扩散、倍率充放电、结够与性能对应关系等方面，已发挥了重要的作用. 随着计算机技术的发展，第一性原理计算将可更深刻地反映负极材料的电化学可逆嵌/脱锂本质.

First principles calculations play an important role in the study and development of new materials for lithium batteries. In this paper, we review the application of first principles calculations in the design of anode materials, including the modeling of the interaction of lithium in the anode materials, capacity, voltage, electrochemical reaction process, diffusion, rate capability, the relationship between the structure and properties, and the experimental phenomena interpreting. Based on the discussions, we emphasize on the importance of first principles calculations and demonstrate their requirement for further development.