Efficient real-frequency solver for dynamical mean-field theory

By Y. Lu, M. Höppner, O. Gunnarsson, M. Haverkort. 2014

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We here present how a self-consistent solution of the dynamical mean field theory equations can be obtained using exact diagonalization of an Anderson impurity model with accuracies comparable to those found using renormalization group or quantum Monte Carlo methods. We show how one can solve a correlated quantum impurity coupled to several hundred uncorrelated bath sites, using a restricted active basis set. The number of bath sites determines the resolution of the obtained spectral function, which consists of peaks roughly spaced by the band width divided by the number of bath sites. The self-consistency cycles are fully performed on the real frequency axis and expressed as numerical stable matrix operations. The same impurity solver has been used on Ligand Field and finite size cluster calculations and is capable of treating involved Hamiltonians including the full rotational invariant Coulomb interaction, spin-orbit coupling and low symmetry crystal-fields. The proposed method allows for the calculation of a variety of correlation functions at little extra cost.

Subfields: Atomic and Molecular Physics, and Optics, Condensed Matter Physics

View Paper: https://www.semanticscholar.org/paper/c150a46821d729f3a9f1ba0e8e7860e80f2c3051