Natural orbital impurity solver for real-frequency properties at finite temperature

TL;DR

This paper extends a natural orbital impurity solver to finite temperatures, enabling accurate calculation of spectral and transport properties of correlated electrons, with results validated against established methods and applied to the Hubbard model.

Contribution

The paper introduces a finite-temperature extension of the natural orbital impurity solver, improving real-frequency property calculations for correlated electron systems within dynamical mean-field theory.

Findings

The method performs well at low finite temperatures, matching NRG results.

It produces smooth, accurate spectra suitable for transport property calculations.

Application to the 2D Hubbard model yields results consistent with experimental conditions.

Abstract

We extend the natural orbital impurity solver [PRB 90, 085102 (2014)] to finite temperatures and apply it to calculate spectral and transport properties of correlated electrons within the dynamical mean-field theory. First, we benchmark our method against the exact diagonalization result for small clusters, finding that the natural orbital scheme works well not only for zero temperature but for low finite temperatures. The method yields smooth and sufficiently accurate spectra, which agree well with the results of the numerical renormalization group. Using the smooth spectra, we calculate the electric conductivity and Seebeck coefficient for the two-dimensional Hubbard model at low temperatures which are in the scope of many experiments and practical applications. These results demonstrate the usefulness of the natural orbital framework for obtaining the real frequency information of correlated electron systems.