DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various density functional theory packages
DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various density functional theory packages
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DOI：
10.1016/j.cpc.2020.107778
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发表时间：
2020-01
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通讯作者：
Vijay Singh;Uthpala Herath;Benny Wah;Xingyu Liao;A. Romero;Hyowon Park
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作者：
Vijay Singh;Uthpala Herath;Benny Wah;Xingyu Liao;A. Romero;Hyowon Park
摘要动态平均场理论(DMFT)是计算强关联材料电子结构的一种成功方法，特别是当它与密度泛函理论(DFT)相结合时。在这里，我们提供了一个开源计算包(和一个库)，将DMFT与通过Wannier90包接口的各种DFT代码结合在一起。相关子空间被扩展为DMFT方法中引入的Wannier函数的线性组合作为局部轨道。特别地，我们提供了一种计算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域轨道。这个库的存在允许其他DFT代码的开发人员与我们的程序包接口，并在DFT+DMFT循环中实现电荷自一致性。为了测试和检验我们的实现，我们计算了著名的固态相关材料LaNiO_3、SrVO_3和NiO的态密度和能带结构。将所得结果与其它DFT+DMFT实现的结果进行了比较。计划摘要计划标题：DMFTwDFT CPC库程序文件链接：https://doi.Org/10.17632/y27fngtkdw.1许可条款：GNU通用公共许可3编程语言：Python2/3、C++和FORTRAN外部例程：MPI、FFTW、BLAS、LAPACK、Numpy、Scipy、mpi4py、glib、GSL、weave、PyProcar和所使用的PyChia子程序：Wannier90(v3.0)、Siesta(v4.1-b4)、Vasp(v5.4.4)、Quantum Espresso(V6.5)，CTQMC问题的性质：需要一个简单、高效、更高级别和开放源码的软件包来研究与各种DFT代码接口的强关联材料，而不考虑DFT中使用的基组。解决方法：我们给出了一个开源的可以很容易地与Wannier90和不同的DFT软件包接口的Python代码，并使用现代的连续时间量子蒙特卡罗(CTQMC)杂质求解器进行了完全电荷自洽的DFT+DMFT计算。
Abstract 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 solid-state correlated materials, namely LaNiO 3, SrVO 3, and NiO. The obtained results are compared to those obtained from other DFT+ DMFT implementations. Program summary Program title: DMFTwDFT CPC Library link to program files: https://doi. org/10.17632/y27fngtkdw. 1 Licensing provisions: GNU General Public License 3 Programming language: Python2/3, C++, and FORTRAN External routines: MPI, FFTW, BLAS, LAPACK, Numpy, Scipy, mpi4py, Glib, gsl, weave, PyProcar, and PyChemia Subprograms used: Wannier90 (v3. 0), Siesta (v4. 1-b4), VASP (v5. 4.4), Quantum Espresso (v6. 5), CTQMC Nature of problem: Need for a simple, efficient, higher-level, and open-source package to study strongly correlated materials interfacing to various DFT codes regardless of basis sets used in DFT. Solution method: We present an open-source Python code which can be easily interfaced with Wannier90 and different DFT packages and perform a full charge-self-consistent DFT+ DMFT calculation using a modern continuous-time quantum Monte Carlo (CTQMC) impurity solver.