材料物性研究是当前国际学术研究前沿。第一原理分子动力学模拟已成为研究材料微观结构时间演化的重要手段。而现有的第一原理分子动力学模拟无论是在能模拟的体系规模还是在能模拟的总时间长度上都不能满足人们日益增长的需要。我们拟围绕基于密度泛函理论的第一原理分子动力学模拟这一主题，发展高效的基态电子结构计算方法，并结合动力学过程设计具有高并行可扩展性的第一原理分子动力学计算方法，同时研究第一原理分子动力学的时间方向并行计算方法等，为第一原理分子动力学计算提供新的可选择的工具与方法。

The study about the microstructure of matter now becomes more and more important. The first principle molecular dynamics has become one important tool for such study. Although the first principle molecular dynamics has achieved great success, the scale of the system and the length of time it can simulate are limitted because of the expensive cost. Focusing on the density functional theory based real space first principle molecular dynamics, we aim to propose some new parallel approach to obtain highly efficient calculation for electronic structure, which together with the dynamics of the nuclear to produce new algorithms with high parallel scalability for the first principle molecular dynamics simulation, and to study the stable parallel in time algorithm for long time simulation so as to provide some new optional method for the first principle molecular dynamics from our research.