论文标题
密度功能理论以及数值原子轨道线性组合框架内的动态平均场理论：配方和基准测试
Density functional theory plus dynamical mean field theory within the framework of linear combination of numerical atomic orbitals: Formulation and benchmarks
论文作者
论文摘要
密度功能理论与动态平均场理论（DFT+DMFT）的结合已成为一种强大的第一原理方法，可以解决凝结物理学中强相关的材料。这种方法的广泛使用依赖于可靠且易于使用的实现，并且在各种数字框架中的实现将一方面提高其适用性，并有助于交叉检查获得的结果的有效性。在工作中，我们在数值原子轨道（NAO）基集框架的线性组合中开发了形式主义，该框架允许将基于NAO的DFT代码与DMFT量子杂质求解器合并。形式主义是通过将两个基于NAO的DFT代码与三个DMFT杂质求解器插入的，并且通过基准计算对广泛相关的材料（包括3 \ TextIt {D}过渡金属化合物，Lanthanides和actacinides）的有效性证明。我们的工作不仅可以使用流行和快速开发的基于NAO的DFT代码包进行DFT+DMFT计算，而且还促进了与DMFT机械相结合的更先进的超越DFT方法的组合。
The combination of density functional theory with dynamical mean-field theory (DFT+DMFT) has become a powerful first-principles approach to tackle strongly correlated materials in condensed matter physics. The wide use of this approach relies on robust and easy-to-use implementations, and its implementation in various numerical frameworks will increase its applicability on the one hand and help crosscheck the validity of the obtained results on the other. In the work, we develop a formalism within the linear combination of numerical atomic orbital (NAO) basis set framework, which allows for merging NAO-based DFT codes with DMFT quantum impurity solvers. The formalism is implemented by interfacing two NAO-based DFT codes with three DMFT impurity solvers, and its validity is testified by benchmark calculations for a wide range of strongly correlated materials, including 3\textit{d} transition metal compounds, lanthanides, and actinides. Our work not only enables DFT+DMFT calculations using popular and rapidly developing NAO-based DFT code packages, but also facilitates the combination of more advanced beyond-DFT methodologies available in this codes with the DMFT machinery.
