4.6 Article

Krylov implementation of the hybridization expansion impurity solver and application to 5-orbital models

期刊

PHYSICAL REVIEW B
卷 80, 期 23, 页码 -

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AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.80.235117

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electronic structure; high-temperature superconductors; impurity states; Monte Carlo methods

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  1. SNF [PP002-118866]

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We present an implementation of the hybridization expansion impurity solver which employs sparse-matrix exact-diagonalization techniques to compute the time evolution of the local Hamiltonian. This method avoids computationally expensive matrix-matrix multiplications and becomes advantageous over the conventional implementation for models with five or more orbitals. In particular, this method will allow the systematic investigation of 7-orbital systems (lanthanide and actinide compounds) within single-site dynamical mean-field theory. We illustrate the power and usefulness of our approach with dynamical mean-field results for a 5-orbital model which captures some aspects of the physics of the iron-based superconductors.

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