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

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.

References in corpus (2)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions

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