Dynamical Mean Field Theory (DMFT) is a successful method to compute the electronic structure of strongly correlated materials, especially when it is combined with density functional theory (DFT). Here, we present an open-source computational package (and a library) combining DMFT with various DFT codes interfaced through the Wannier90 package. The correlated subspace is expanded as a linear combination of Wannier functions introduced in the DMFT approach as local orbitals. In particular, we provide a library mode for computing the DMFT density matrix. This library can be linked and then internally called from any DFT package, assuming that a set of localized orbitals can be generated in the correlated subspace. The existence of this library allows developers of other DFT codes to interface with our package and achieve the charge-self-consistency within DFT+DMFT loops. To test and check our implementation, we computed the density of states and the band structure of well-known correlated materials, namely LaNiO3, SrVO3, and NiO. The obtained results are compared to those obtained from other DFT+DMFT implementations.

中文翻译：

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DMFTwDFT：结合动态平均场理论和各种密度泛函理论包的开源代码

动态平均场理论 (DMFT) 是一种计算强相关材料电子结构的成功方法，尤其是与密度泛函理论 (DFT) 结合使用时。在这里，我们提出了一个开源计算包（和一个库），将 DMFT 与通过 Wannier90 包接口的各种 DFT 代码相结合。相关子空间被扩展为 DMFT 方法中作为局部轨道引入的万尼尔函数的线性组合。特别是，我们提供了一种用于计算 DMFT 密度矩阵的库模式。这个库可以链接，然后从任何 DFT 包内部调用，假设可以在相关子空间中生成一组局部轨道。该库的存在允许其他 DFT 代码的开发人员与我们的包接口并实现 DFT+DMFT 循环内的电荷自洽。为了测试和检查我们的实现，我们计算了众所周知的相关材料（即 LaNiO3、SrVO3 和 NiO）的态密度和能带结构。将获得的结果与从其他 DFT+DMFT 实现中获得的结果进行比较。