论文标题

DMFTWDFT:一个开源代码,将动态平均场理论与各种密度功能理论包相结合

DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages

论文作者

Singh, Vijay, Herath, Uthpala, Wah, Benny, Liao, Xingyu, Romero, Aldo H., Park, Hyowon

论文摘要

动力学平均场理论(DMFT)是一种成功计算强相关材料的电子结构的成功方法,尤其是当它与密度功能理论(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),该计算包与通过Wannier90软件包连接的各种DFT代码相结合。相关的子空间扩展为DMFT方法中引入的Wannier函数的线性组合,作为局部轨道。特别是,我们提供了用于计算DMFT密度矩阵的库模式。假设可以在相关的子空间中生成一组局部轨道,则可以将此库从任何DFT软件包链接,然后内部调用。该库的存在允许其他DFT代码的开发人员与您的软件包交互,并在DFT+DMFT循环中实现电荷自由度。为了测试和检查我们的实现,我们计算了状态的密度和据众所周知的相关材料的频带结构,即LANIO3,SRVO3和NIO。将获得的结果与从其他DFT+DMFT实现获得的结果进行了比较。

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.

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