Journal
PHYSICAL REVIEW B
Volume 80, Issue 23, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.80.235117
Keywords
electronic structure; high-temperature superconductors; impurity states; Monte Carlo methods
Funding
- 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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