Related papers: Self-consistent dynamical Hubbard functional for c…
A self-consistent projection operator method for single-particle excitations is developed. It describes the nonlocal correlations on the basis of a projection technique to the retarded Green function and the off-diagonal effective medium.…
Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these…
We propose an efficient dual boson scheme, which extends the DMFT paradigm to collective excitations in correlated systems. The theory is fully self-consistent both on the one- and on the two-particle level, thus describing the formation of…
Although the density functional theory plus Hubbard $U$ correction method (DFT+U) is broadly used to study electronic structure of strongly correlated materials, the extension of this method to electron-phonon $g$ matrices has received…
Several widely used methods for the calculation of band structures and photo emission spectra, such as the GW approximation, rely on Many-Body Perturbation Theory. They can be obtained by iterating a set of functional differential equations…
The LSDA+U approach to density functional theory is carefully reanalyzed. Its possible link to single-particle Green's function theory is occasionally discussed. A simple and elegant derivation of the important sum rules for the on-site…
A perturbation theory scheme in terms of electron hopping, which is based on the Wick theorem for Hubbard operators, is developed. Diagrammatic series contain single-site vertices connected by hopping lines and it is shown that for each…
Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure…
We review two analytical approaches in Dynamical Mean-Field Theory (DMFT) based on a perturbation theory expansion over the electron hopping to and from the self consistent environment. In the first approach the effective single impurity…
We present a charge and self-energy self-consistent computational scheme for correlated systems based on the Korringa-Kohn-Rostoker (KKR) multiple scattering theory with the many-body effects described by the means of dynamical mean field…
We present a construction of a mean-field theory for thermodynamic and spectral properties of correlated electrons reliable in the strong-coupling limit. We introduce an effective interaction determined self-consistently from the reduced…
We theoretically examine the finite-temperature spectral function of Fermi polarons in three dimensions, by using a self-consistent many-body $T$-matrix theory in real frequency. In comparison with the previous results from a…
Using a novel self-consistent implementation of Hedin's GW perturbation theory we calculate space and energy dependent self-energy for a number of materials. We find it to be local in real space and rapidly convergent on second-- to third--…
A proper theoretical description of electronic structure of the 3d orbitals in the metal centers of functional metalorganics is a challenging problem. In this letter, we apply density functional theory and an exact diagonalization method in…
We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…
Analytical results on the correlation functions of strongly correlated many-body systems are rare in the literature and their importance cannot be overstated. We present determinant representations for the space-, time-, and…
Theoretical descriptions of the spectrum of electronic excitations in real metals have not yet reached a fully predictive, "first-principles" stage. In this paper we begin by presenting brief highlights of recent progress made in the…
The self consistent version of the density functional theory is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems. An exact functional equation for the effective interaction, from…
Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for the prediction of the electronic and structural properties…
We present a finite-temperature extension of the retarded cumulant Green's function for calculations of exited-state and thermodynamic properties of electronic systems. The method incorporates a cumulant to leading order in the screened…