Fast Impurity Solver for Dynamical Mean Field Theory based on second order perturbation around the atomic limit

TL;DR

This paper introduces a fast impurity solver for DMFT that uses second order perturbation around the atomic limit, effectively capturing key physics of Mott insulators in the strong coupling regime.

Contribution

The paper presents a new impurity solver based on second order perturbation, offering a computationally efficient alternative for studying Mott insulators within DMFT.

Findings

Accurately captures main physical features in the strong coupling regime

Benchmarked successfully against Quantum Monte Carlo results

Useful for LDA+DMFT studies of Mott insulators with long-range order

Abstract

An impurity solver for the dynamical mean field (DMFT) study of the Mott insulators is proposed, which is based on the second order perturbation of the hybridization function. After carefully benchmarking it with Quantum Monte Carlo results on the anti-ferromagnetic phase of the Hubbard model, we conclude that this impurity solver can capture the main physical features in the strong coupling regime and can be a very useful tool for the LDA+DMFT studies of the Mott insulators with long range order.