We show an efficient way to compute the electron–phonon coupling constant, λ, 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.
- Electron–phonon coupling
- First-principles calculation