标题： 求解安德森杂质模型的组态相互作用方法；元素Ce的应用 显示英文标题

标题： A configuration interaction approach to solve the Anderson impurity model; applications to elemental Ce

摘要： 精确计算强关联材料仍然是凝聚态物理中的一个重大挑战，特别是由于传统方法的计算需求较高。 本文提出了一种使用组态相互作用（CI）的动态平均场理论的有效求解器。 该方法显示出比传统精确对角化方法更高的效率。 因此，它提供了一个易于使用的开源替代方案，可以在标准笔记本电脑或超级计算机上运行。 该求解器在铈的$\gamma$-、$\alpha$-和$\epsilon$-相中进行了演示。 对 Ce 的电子结构随晶格压缩的变化进行了分析。 认为 Ce 的电子结构从$\gamma$-Ce 中 4f 壳层的局域性质演化为$\epsilon$-Ce 中 4f 壳层的基本离域性质。 因此，这两种相之间的转变随压缩可被视为莫特转变。 然而，这种转变被元素 Ce 的强关联$\alpha$-相所中断，其中 4f 壳层形成了 Kondo 单态。 显示英文摘要

摘要： Accurate calculations of strongly correlated materials remain a formidable challenge in condensed matter physics, particularly due to the computational demand of conventional methods. This paper presents an efficient solver for dynamical mean field theory using configuration interaction (CI). The method is shown to have improved efficiency compared to traditional, exact diagonalization approaches. Hence, it provides an accessible, open-source alternative that can be executed on standard laptop computers or on supercomputers. The solver is demonstrated on cerium in the $\gamma$-, $\alpha$- and $\epsilon$-phases. An analysis of how the electronic structure of Ce evolves as function of lattice compression is made. It is argued that the electronic structure evolves from a localized nature of the 4f shell in $\gamma$-Ce to an essentially itinerant nature of the 4f shell of $\epsilon$-Ce. The transition between these two phases, as function of compression, can hence be seen as a Mott transition. However, this transition is intercepted by the strongly correlated $\alpha$-phase of elemental Ce, for which the 4f shell forms a Kondo singlet.