中文摘要：

综述了第一性原理在计算锂离子电池负极材料方面的基本方法和应用，以及第一性原理在计算材料学方面的优势；重点介绍了应用第一性原理计算所取得的成果和最新研究进展，主要包括负极材料的体系能量、质量比容量、平均嵌锂电位、嵌锂形成能、体积变化等物理性质以及由它们扩展出的各种电化学参量之间的对应关系，从微观角度上阐述了电极材料的电子结构与电化学性能之间的联系；同时，也指出了此研究领域的欠缺之处以及在今后需要改进的地方。

英文摘要：

The theoretical method and applications of first principle calculation for anode materials in lithium ion batteries are summarized, including the advantage of first principle in computational materials science aspects. The achievements by the applications of first principle calculations and the latest research progress are introduced,mainly including physical properties such as the system energy, the mass ratio of capacity, the average lithium intercalation potential, lithium intercalation formation energy, volume change; and the correspondence between the various electrochemical parameters by their extension of anode materials. The link between electronic structure and electrochemical properties of electrode materials are described by microscopic point of view;meanwhile, the gaps in this field of study and areas for improvement in the future are pointed out.