面心立方金属铈的高压电子结构研究

本文简要介绍了我们开发的基于密度泛函理论和动力学平均场理论（DFT+DMFT）的全自洽的的计算程序，并运用该程序研究了面心立方金属铈的等结构相变. 动力学平均场采用的是目前公认的最为准确和高效的连续时间蒙特卡罗方法作为杂质求解器. 我们首先分别计算了 和 相的电子态密度，该结果可以正确的描述两个相的电子结构特征. 然后计算了不同温度下的相变前后的电子结构，从中可以得到电子结构在不同温度下的相变过程，与之前的实验结果一致. 这一工作为以后进一步的金属铈的等结构相变研究打下了基础.

High pressure investigation on the electronic structure of face-centered cerium

We briefly prepose an implementation of combining dynamical mean-field theory (DMFT) with electronic structure calculation based on the density functional theory(DFT). We have also applied our code to study the iso-structure phase transition of face-centered cerium. We choose the most efficient and accurate continuous-time quantum Monte Carlo (CTQMC) algorithms as our DMFT impurity solver. First, we present both and cerium electronic density of state at 300 K. Besides we also calculated density of state of different volumes at both 200 K and 300 K, from which we can conclude the phase transition procedure.