Dynamical mean-field theory for molecular electronics: Electronic structure and transport properties

Dynamical mean-field theory for molecular electronics: Electronic structure and transport properties

We present an approach for calculating the electronic structure and transport properties of nanoscopic conductors that takes into account the dynamical correlations of strongly interacting d or f electrons by combining density-functional theory calculations with the dynamical mean-field theory. While the densityfunctional calculation yields a static mean-field description of the weakly interact...

Dynamical mean-field theory and electronic structure calculations

We formulate the dynamical mean field theory directly in the continuum. For a given definition of the local Green’s function, we show the existence of a unique functional, whose stationary point gives the physical local Green’s function of the solid. We present the diagrammatic rules to calculate it perturbatively in the interaction. Approximations which may be used in the strong coupling regim...

Electronic structure calculations with dynamical mean-field theory

A review of the basic ideas and techniques of the spectral density-functional theory is presented. This method is currently used for electronic structure calculations of strongly correlated materials where the one-electron description breaks down. The method is illustrated with several examples where interactions play a dominant role: systems near metal-insulator transitions, systems near volum...

Dynamical mean-field theory

Electronic Coherence in -Pu: A Dynamical Mean-Field Theory Study

A combination of density functional theory and the dynamical mean-field theory (DMFT) is used to calculate the magnetic susceptibility, heat capacity, and the temperature dependence of the valence band photoemission spectra for -Pu. We predict that -Pu has a Pauli-like magnetic susceptibility near ambient temperature, as in experiment, indicating that electronic coherence causes the absence of ...