Lüders, M., Marques, M. A. L., Lathiotakis, N. N. , Floris, A., Profeta, G., Fast, L., Continenza, A., 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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Item Type: | Article |
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Item Status: | Live Archive |

## Abstract

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.

Keywords: | Superconductors |
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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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