Efficient method to calculate the electron-phonon coupling constant and superconducting transition temperature

TL;DR

This paper introduces an efficient first-principles method for calculating electron-phonon coupling and superconducting transition temperature, significantly reducing computational costs and enabling high-throughput superconductor discovery.

Contribution

The authors develop a rapid, convergent approach to compute superconducting properties that is applicable to complex systems and large molecular structures.

Findings

Fast convergence of Tc with respect to k-point mesh

Reduced computational cost for phonon and electron-phonon calculations

Applicable to large molecular systems like alkali fullerides

Abstract

We show an efficient way to compute the electron-phonon coupling constant, $\lambda$, and the superconducting transition temperature, Tc from first-principles calculations. This approach gives rapid convergence of Tc with respect to the size of the k-point mesh, and is seamlessly connected to the formulation used in large molecular systems such as alkali fullerides where momentum dependence can be neglected. Since the phonon and electron-phonon calculations are time consuming particularly in complicated systems, the present approach will strongly reduce the computational cost, which facilitates high-throughput superconducting material design.