本文通过探究，给出了适合于大学物理仿真实验教学的第一性原理计算相关的内容，即在导体、半导体以及绝缘体材料中各选取一种典型物质，分析其在零温零压下的最优结构，并在此基础上计算分析能带结构，找到导电性的微观机理. 将计算物理知识引入教学，不仅可以引导学生探究物质微观结构，也可通过对高新技术的了解拓宽视野,有助于培养创新型人才.

This article explores the use of first-principles calculations in university physics simulation experiments. That is a typical material in conductor and semiconductor as well as insulator materials is selected to analyze its optimal structure at zero temperature and zero pressure. Then, through the analysis of band structure, the microscopic cause of electrical conductivity is found. In this paper, the introduction of computational physics into college physics simulation experiments can not only guide students to explore the microscopic structure of matter, but also broaden their views through the understanding of high and new technologies, and serve for the cultivation of innovative talents.