Ab-initio theory of superconductivity - I: Density functional formalism and approximate functionals

Abstract

A novel approach to the description of superconductors in thermal equilibrium is developed within a formally exact density-functional framework. The theory is formulated in terms of three ``densities'': the ordinary electron density, the superconducting order parameter, and the diagonal of the nuclear N-body density matrix. The electron density and the order parameter are determined by Kohn-Sham equations that resemble the Bogoliubov-de Gennes equations. The nuclear density matrix follows from a Schroedinger equation with an effective N-body interaction. These equations are coupled to each other via exchange-correlation potentials which are universal functionals of the three densities. Approximations of these exchange-correlation functionals are derived using the diagrammatic techniques of many-body perturbation theory. The bare Coulomb repulsion between the electrons and the electron-phonon interaction enter this perturbative treatment on the same footing. In this way, a truly ab-initio description is achieved which does not contain any empirical parameters.

18 pages, 4 figures, 1 table, revised version

References in corpus (4)

• Phonons and related properties of extended systems from density-functional perturbation theory
• The GW method
• Electron-phonon interaction in the normal and superconducting states of MgB2
• Phonon dispersion and electron-phonon coupling in MgB_2 and AlB_2

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