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We present in detail a method we recently introduced (PRL. 103, 176404 (2009)) to describe finite systems in and out of equilibrium, where the evolution in time is performed via the Kadanoff-Baym Equations (KBE) within Many-Body…
The renormalization-decimation algorithm (RDA) of L\'opez Sancho et al. is used in quantum transport theory to calculate bulk and surface Green's functions. We derive an improved version of the RDA for the case of very long quasi…
We propose a description of nonequilibrium systems via a simple protocol that combines exchange-correlation potentials from density functional theory with self-energies of many-body perturbation theory. The approach, aimed to avoid double…
An efficient implementation of the nonequilibrium Green function (NEGF) method combined with the density functional theory (DFT) using localized pseudo-atomic orbitals (PAOs) is presented for electronic transport calculations of a system…
We introduce the Green's functions technique as an alternative theory to the quantum regression theorem formalism for calculating the two-time correlation functions in open quantum systems. In particular, we investigate the potential of…
This review deals with the nonequilibrium Green's function (NEGF) method applied to the problems of energy transport due to atomic vibrations (phonons), primarily for small junction systems. We present a pedagogical introduction to the…
We introduce a quasiclassical Green function approach describing the unitary yet irreversible dynamics of quantum systems effectively acting as their own environment. Combining a variety of concepts of quantum many-body theory, notably the…
The nonequilibrium dynamics of correlated many-particle systems is of interest in connection with pump-probe experiments on molecular systems and solids, as well as theoretical investigations of transport properties and relaxation…
The interaction of electrons with quantized phonons and photons underlies the ultrafast dynamics of systems ranging from molecules to solids, and it gives rise to a plethora of physical phenomena experimentally accessible using…
We discuss utilization of kinetic schemes for description of open interacting systems, focusing on vibrational energy relaxation for an oscillator coupled to a nonequilibirum electronic bath. Standard kinetic equations with constant rate…
We introduce a general scheme to consistently truncate equations of motion for Green's functions. Our scheme is guaranteed to generate physical Green's functions with real excitation energies and positive spectral weights. There are free…
We introduce a quantum dot orbital tight-binding non-equilibrium Green's function approach for the simulation of novel solar cell devices where both absorption and conduction are mediated by quantum dot states. By the use of basis states…
Green's functions in Physics have proven to be a valuable tool for understanding fundamental concepts in different branches, such as electrodynamics, solid-state and many -body problems. In quantum mechanics advanced courses, Green's…
We review one of the most versatile theoretical approaches to the study of time-dependent correlated quantum transport in nano-systems: the non-equilibrium Green's function (NEGF) formalism. Within this formalism, one can treat, on the same…
The nonequilibrium Green's functions (NEGF) approach is a versatile theoretical tool, which allows to describe the electronic structure, spectroscopy and dynamics of strongly correlated systems. The applicability of this method is, however,…
The two-particle problem within a nonequilibrium many-particle system is investigated in the framework of real-time Green's functions. Starting from the dynamically screened ladder approximation of the nonequlibrium Bethe-Salpeter equation,…
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…
The question of which non-interacting Green's function "best" describes an interacting many-body electronic system is both of fundamental interest as well as of practical importance in describing electronic properties of materials in a…
We present a new nonempirical density functional generalized gradient approximation (GGA) that gives significant improvements for lattice constants, crystal structures, and metal surface energies over the most popular Perdew-Burke-Ernzerhof…
Nonequilibrium Greens function techniques (NEGF) combined with density functional theory (DFT) calculations have become a standard tool for the description of electron transport through single molecule nanojunctions in the coherent…