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

Lüders, M. and Marques, M. A. L. and Lathiotakis, N. N. and Floris, A. and Profeta, G. and Fast, L. and Continenza, A. and Massidda, S. and Gross, E. K. U. (2005) Ab initio theory of superconductivity. I. Density functional formalism and approximate functionals. Physical Review B, 72 (2). ISSN 2469-9950

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An 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 Schrödinger 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.

Subjects:F Physical Sciences > F300 Physics
Divisions:College of Science > School of Mathematics and Physics
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ID Code:22809
Deposited On:02 Jun 2016 12:18

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