Related papers: Generalization of correlated electron-ion dynamics…
In the nonequilibrium Green's function approach, the approximation of the correlation self-energy at the second-Born level is of particular interest, since it allows for a maximal speed-up in computational scaling when used together with…
Molecule-electrode interfaces in molecular electronic junctions are prone to chemical reactions, structural changes, and localized heating effects caused by electric current. These can be exploited for device functionality or may be…
Nonequilibrium Green's functions represent a promising tool for describing central nuclear reactions. Even at the single-particle level, though, the Green's functions contain more information that computers may handle in the foreseeable…
We present improvements of a recently introduced numerical method [Arrigoni etal, Phys. Rev. Lett. 110, 086403 (2013)] to compute steady state properties of strongly correlated electronic systems out of equilibrium. The method can be…
The formula derived by Meir and Wingreen [Phys. Rev. Lett. {\bf 68}, 2512 (1992)] for the electron current through a confined, central region containing interactions is generalized to the case of a nonorthogonal basis set. As in the…
We calculate the electronic structure of several atoms and small molecules by direct minimization of the Self-Interaction Corrected Local Density Approximation (SIC-LDA) functional. To do this we first derive an expression for the gradient…
A nonequilibrium Green's functions approach to the collective response of correlated Coulomb systems at finite temperature is presented. It is shown that solving Kadanoff-Baym type equations of motion for the two-time correlation functions…
Within the non-equilibrium Green's function (NEGF) formalism, the Generalized Kadanoff-Baym Ansatz (GKBA) has stood out as a computationally cheap method to investigate the dynamics of interacting quantum systems driven out of equilibrium.…
We extend the self-consistent Green's functions formalism to take into account three-body interactions. We analyze the perturbative expansion in terms of Feynman diagrams and define effective one- and two-body interactions, which allows for…
A simple and efficient approximation scheme to study electronic transport characteristics of strongly correlated nano devices, molecular junctions or heterostructures out of equilibrium is provided by steady-state cluster perturbation…
We derive a formula for the electric polarization of interacting insulators, expressed in terms of the full Green's and vertex functions. We exemplify this method in the half-filled ionic Hubbard model treated within dynamical mean field…
Non-equilibrium Green's functions provide an efficient way to describe the evolution of the energy-momentum tensor during the early time pre-equilibrium stage of high-energy heavy ion collisions. Besides their practical relevance they also…
The electron attachment variant of equation-of-motion coupled-cluster theory (EOM-EA-CC) is generalized to the case of strong light-matter coupling within the framework of cavity quantum electrodynamics (QED). The resulting EOM-EA-QED-CC…
Green's function methods within many-body perturbation theory provide a general framework for treating electronic correlations in excited states. Here we investigate the cumulant form of the one-electron Green's function based on the…
The coupling of the charge carriers passing through a molecule bridging two bulky conductors with local vibrational modes of the molecule, gives rise to distinct features in the electronic transport properties on one hand, and to…
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…
The strong mixing of close levels with two valence electrons in Be-like xenon greatly complicates ab initio QED calculations beyond the first-order approximation. Due to a strong interplay between the electron-electron correlation and QED…
Despite considerable work on the energy-level and wavefunction statistics of disordered quantum systems, numerical studies of those statistics relevant for electron-electron interactions in mesoscopic systems have been lacking. We plug this…
Computational difficulties aside, nonequilibrium Green's functions appear ideally suited for investigating the dynamics of central nuclear reactions. Many particles actively participate in those reactions. At the two energy extremes for the…
Computationally inexpensive approximations describing electron-phonon scattering in molecular-scale conductors are derived from the non-equilibrium Green's function method. The accuracy is demonstrated with a first principles calculation on…