Combining Eliashberg Theory with Density Functional Theory for the Accurate Prediction of Superconducting Transition Temperatures and Gap Functions

Abstract

We propose a practical alternative to Eliashberg equations for the ab initio calculation of superconducting transition temperatures and gap functions. Within the recent density functional theory for superconductors, we develop an exchange-correlation functional that retains the accuracy of Migdal's approximation to the many-body electron-phonon self-energy, while having a simple analytic form. Our functional is based on a parametrization of the Eliashberg self-energy for a superconductor with a single Einstein frequency, and enables density functional calculations of experimental excitation gaps. By merging electronic structure methods and Eliashberg theory, the present approach sets a new standard in quality and computational feasibility for the prediction of superconducting properties.