A fast impurity solver based on equations of motion and decoupling

TL;DR

This paper introduces a rapid impurity solver for DMFT that employs equations of motion decoupling and genetic algorithms, effectively capturing the Mott transition and applicable to real material simulations.

Contribution

It presents a novel, efficient impurity solver based on decoupling equations of motion and genetic algorithms, suitable for real-frequency DMFT calculations.

Findings

Accurately describes the Mott metal-insulator transition.

Works efficiently across a wide parameter range at finite temperature.

Applicable to real materials within LDA+DMFT framework.

Abstract

In this paper a fast impurity solver is proposed for dynamical mean field theory (DMFT) based on a decoupling of the equations of motion for the impurity Greens function. The resulting integral equations are solved efficiently with a method based on genetic algorithms. The Hubbard and periodic Anderson models are studied with this impurity solver. The method describes the Mott metal insulator transition and works for a large range of parameters at finite temperature on the real frequency axis. This makes it useful for the exploration of real materials in the framework of LDA+DMFT.