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

TL;DR

This paper introduces a new implementation of the hybridization expansion impurity solver using sparse matrix techniques, enabling efficient analysis of multi-orbital models relevant to complex materials.

Contribution

The authors develop a sparse matrix-based implementation of the impurity solver that improves efficiency for models with five or more orbitals, facilitating studies of complex materials.

Findings

Efficient solver implementation for 5-orbital models.

Application to iron-based superconductor physics.

Potential to study 7-orbital systems in DMFT.

Abstract

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 5 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.