Increased Performance of Matsubara space calculations: A case study within Eliashberg theory

TL;DR

This paper introduces an efficient numerical method for solving Eliashberg equations on the imaginary axis, significantly reducing computational complexity and enabling studies of superconductivity in various materials at ultra-low temperatures.

Contribution

The authors develop a novel scheme that extends infinite summations in Eliashberg equations without a cutoff, improving computational efficiency over standard methods.

Findings

Achieved similar convergence with fewer frequencies in anisotropic calculations.

Reduced computational complexity by approximately 80-90%.

Validated method with isotropic Migdal-Eliashberg theory and applied to FeSe/SrTiO3 interface.

Abstract

We present a method to considerably improve the numerical performance for solving Eliashberg-type coupled equations on the imaginary axis. Instead of the standard practice of introducing a hard numerical cutoff for treating the infinite summations involved, our scheme allows for the efficient calculation of such sums extended formally up to infinity. The method is first benchmarked with isotropic Migdal-Eliashberg theory calculations and subsequently applied to the solution of the full-bandwidth, multiband and anisotropic equations focusing on the FeSe/SrTiO$_3$ interface as a case study. Compared to the standard procedure, we reach similarly well converged results with less than one fifth of the number of frequencies for the anisotropic case, while for the isotropic set of equations we spare approximately ninety percent of the complexity. Since our proposed approximations are very general, our numerical scheme opens the possibility of studying the superconducting properties of a wide range of materials at ultra-low temperatures.