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首页> 外文期刊>Physical review >Analytic continuation-free Green's function approach to correlated electronic structure calculations
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Analytic continuation-free Green's function approach to correlated electronic structure calculations

机译：关联电子结构计算的无解析连续格林函数方法

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摘要

We present a charge self-consistent scheme combining density functional and dynamical mean field theory, which uses Green's functions of multiple-scattering type. In this implementation, the many-body effects are incorporated into the Kohn-Sham iterative scheme without the need for the numerically ill-posed analytic continuation of the Green's function and of the self-energy, which was previously a bottleneck in multiple-scattering-type Green's function approaches. This is achieved by producing the Kohn-Sham Hamiltonian in the subspace of correlated partial waves and allows to formulate the Green's function directly on the Matsubara axis. The spectral moments of the Matsubara Green's function enable us to put together the real-space charge density, therefore, the charge self-consistency can be achieved. Our results for the spectral functions (density of states) and equation-of-state curves for transition-metal elements Fe, Ni, and FeAl compound agree very well with those of Hamiltonian-based LDA+DMFT implementations. The current implementation improves on numerical accuracy, compared to previous implementations where analytic continuation was required at each Kohn-Sham self-consistent step. A minimal effort aside from the multiple-scattering formulation is required, and the method can be generalized in several ways that are interesting for applications to real materials.
机译：我们提出了一种结合了密度泛函和动力学平均场理论的电荷自洽方案，该方案利用了格林的多散射类型函数。在此实施方案中，将多体效应合并到Kohn-Sham迭代方案中，而无需对Green函数和自能量进行数值上不适当的解析连续，而这在以前一直是多重散射的瓶颈。输入Green的函数方法。这是通过在相关分波的子空间中产生Kohn-Sham哈密顿量实现的，并允许在松原轴上直接表示格林函数。松原格林函数的频谱矩使我们能够将真实空间的电荷密度放在一起，因此，可以实现电荷的自洽性。我们对于过渡金属元素Fe，Ni和FeAl化合物的光谱函数（状态密度）和状态方程曲线的结果与基于Hamiltonian的LDA + DMFT实现的结果非常吻合。与先前的实现方法相比，当前的实现方法在数值精度上有所提高，在以前的实现方法中，每个Kohn-Sham自洽步骤都需要进行分析连续性。除了多次散射的配方外，还需要付出最小的努力，并且该方法可以多种方式推广，这对于实际材料的应用很有趣。

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  • 来源
    《Physical review》 |2017年第12期|125156.1-125156.13|共13页
  • 作者

    A. OEstlin; L. Vitos; L. Chioncel;

  • 作者单位

    Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg, D-86135 Augsburg, Germany;

    Department of Materials Science and Engineering, Applied Materials Physics, KTH Royal Institute of Technology, SE-10044 Stockholm, Sweden,Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Box 516, SE-75120 Uppsala, Sweden,Research Institute for Solid State Physics and Optics, Wigner Research Center for Physics, P.O. Box 49, H-1525 Budapest, Hungary;

    Augsburg Center for Innovative Technologies, University of Augsburg, D-86135 Augsburg, Germany,Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg, D-86135 Augsburg, Germany;

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