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Journal Article

Efficient real-frequency solver for dynamical mean-field theory


Lu,  Y.
Max Planck Institute for Chemical Physics of Solids, Max Planck Society;


Haverkort,  M. W.
Maurits Haverkort, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Lu, Y., Höppner, M., Gunnarsson, O., & Haverkort, M. W. (2014). Efficient real-frequency solver for dynamical mean-field theory. Physical Review B, 90(8): 085102, pp. 1-18. doi:10.1103/PhysRevB.90.085102.

Cite as: http://hdl.handle.net/11858/00-001M-0000-0023-DFD0-D
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 with an approximate spacing proportional to the bandwidth divided by the number of bath sites. The self-consistency cycle is 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.