Theory Department
Max Planck Institute of Microstructure Physics
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Sanna, A., Pellegrini, C., Gross, E. K. U.

Combining Eliashberg theory with density functional theory for the accurate prediction of superconducting transition temperatures and gap functions
Physical Review Letters 125, (5),pp 057001/1-6 (2020)
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.