Development of an efficient impurity solver in dynamical mean field theory for multiband systems: Iterative perturbation theory combined with parquet equations

Although several impurity solvers in the dynamical mean field theory (DMFT) have been proposed, especially in multiband systems, there are practical difficulties arising from a trade-off between numerical costs and reliability. In this study, we reinterpret the iterative perturbation theory (IPT) as an approximation which captures the strong correlation effects by mimicking the particular frequency structures of the exact full vertex, and extend it such that it can have efficiency and reliability simultaneously by modifying IPT vertex using the parquet equations. We apply this method to several models to evaluate their validity. We confirm that our method shows good agreements with the numerically exact continuous-time quantum Monte Carlo method in the single-site DMFT calculation.

Automated summary

In this study, the iterative perturbation theory (IPT) was reinterpreted and extended to capture strong correlation effects by modifying the IPT vertex using parquet equations, achieving efficiency and reliability simultaneously. The method was applied to several models to evaluate validity, showing good agreements with numerically exact methods in DMFT calculations.