Abstract
We present a new first-principles linear-response theory of changes due to perturbations in the quasiparticle self-energy operator within the method. This approach, named perturbation theory (), is applied to calculate the electron-phonon () interactions with the full inclusion of the nonlocal, energy-dependent self-energy effects, going beyond density-functional perturbation theory. Avoiding limitations of the frozen-phonon technique, gives access to matrix elements at the level for all phonons and scattering processes, and the computational cost scales linearly with the number of phonon modes (wave vectors and branches) investigated. We demonstrate the capabilities of by studying the coupling and superconductivity in . We show that many-electron correlations significantly enhance the interactions for states near the Fermi surface, and explain the observed high superconductivity transition temperature of as well as its doping dependence.
- Received 18 July 2018
- Revised 15 February 2019
DOI:https://doi.org/10.1103/PhysRevLett.122.186402
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