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

Ab initio theory of superconductivity in a magnetic field. II. Numerical solution
Physical Review B 92, (2),pp 024506/1-15 (2015)
We numerically investigate the spin density functional theory for superconductors (SpinSCDFT) and the approximated exchange-correlation functional, derived and presented in the preceding Paper I [A. Linscheid et al., Phys. Rev. B 92, 024505 (2015)]. As a test system, we employ a free-electron gas featuring an exchange splitting, a phononic pairing field, and a Coulomb repulsion. SpinSCDFT results are compared with Sarma, the Bardeen-Cooper-Schrieffer theory, and with an Eliashberg type of approach. We find that the spectrum of the superconducting Kohn-Sham SpinSCDFT system is not in agreement with the true quasiparticle structure. Therefore, starting from the Dyson equation, we derive a scheme that allows to compute the many-body excitations of the superconductor and represents the extension to superconductivity of the G−0W0 method in band-structure theory. This superconducting G0W0 method vastly improves the predicted spectra.

TH-2015-17