认识高压下物理世界的规律一直是人们追求的目标。近年来一些实验工作表明，随着压强不断升高(原子间距减小，一些含有声子软膜的特殊固体相出现)，原子运动的量子属性开始在金属高压相变中有所体现，影响着不同相之间的稳定性和相变动力学过程。而在早前的研究中，核量子效应被认为主要在轻质量元素(比如氢、氦)体系中起到作用。因此，利用一些先进的分子模拟方法，针对金属高压相变中的核量子效应进行理论研究是高压物理研究中的一个非常有意义的课题。本项目致力于利用基于第一性原理电子结构计算的路径积分分子动力学方法，并结合先进的分子模拟技术，对一些典型金属材料的高压相变过程中的核量子效应及温度效应（尤其是非谐效应）进行理论研究，力争准确刻画它们的高压相图，消除基于传统经典统计的理论结果与实验结果间的差异。同时，研究过程中所需的将路径积分分子动力学方法与其它先进的分子模拟方法的结合在凝聚态计算方法的发展上也有积极的意义。

Understanding the law of the world at high pressure is always the goal that people pursuit. Recently, it has been realized that as the pressure increase (atomic distances decrease, and some solid phases with soft phonon mode arise), nuclear quantum effects (NQEs) start to play a role in the high-pressure phase transition of metals, affecting the relative stability of competing phases and phase transition dynamics. While NQEs were considered important mostly in light-mass element (such as H and He) systems. So a theoretical study about NQEs on the high-pressure phase transition of metals, based on some advanced molecular simulation methods, is highly valuable. Here, based on ab initio path integral molecular dynamics simulations and some advanced molecular simulation methods, we will study the NQEs and finite temperate effects (especially the anharmonic effects) during the high-pressure phase transitions of some representative metal systems, aiming to plot the phase diagrams with high accuracy and eliminate discrepancies between theoretical results, based on classical statistics, and experimental observations. At the meantime, the combination of path integral molecular dynamics and some advanced simulation techniques (thermodynamic integration and quantum dynamics method) should exert a positive impact on the computational condensed matter physics.