Related papers: Nonequilibrium Green's functions and atom-surface …
Ehrenfest urns with interaction that are connected in a ring is considered as a paradigm model for non-equilibrium thermodynamics and is shown to exhibit two distinct non-equilibrium steady states (NESS) of uniform and non-uniform particle…
Based on the non-equilibrium Green's function (NEGF) coupled with density function theory (DFT), namely, NEGF-DFT quantum transport theory, we propose an efficient formalism to calculate the transient current of molecular devices under a…
The non-equilibrium Green's function (NEGF) method with B\"uttiker probe scattering self-energies is assessed by comparing its predictions for the thermal boundary resistance with molecular dynamics (MD) simulations. For simplicity, the…
The Hubbard model is a prototype for strongly correlated many-particle systems, including electrons in condensed matter and molecules, as well as for fermions or bosons in optical lattices. While the equilibrium properties of these systems…
The computational investigation of photochemical processes often entails the calculation of excited state geometries, energies, and energy gradients. The nuclear-electronic orbital (NEO) approach treats specified nuclei, typically protons,…
Models developed for the exclusive and inclusive quasielastic (QE) electron-nucleus scattering have been extended to QE neutrino-nucleus scattering. Different descriptions of final-state interactions (FSI) are compared. For the inclusive…
In capacitively coupled radio frequency (CCRF) discharges, the interaction of the plasma and the surface boundaries is linked to a variety of highly relevant phenomena for technological processes. One possible plasma-surface interaction is…
New energy-density functionals (EDFs) inspired by effective-field theories (EFTs) have been recently proposed. The present work focuses on three of such functionals which were developed to produce satisfactory equations of state for nuclear…
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 a theoretical approach to optical spectroscopy of open nonequilibrium systems, which generalizes traditional nonlinear optical spectroscopy tools by imposing charge and energy conservation at all levels of approximation. Both…
The main goal of this paper is to put on solid mathematical grounds the so-called Non-Equilibrium Green's Function (NEGF) transport formalism for open systems. In particular, we derive the Jauho-Meir-Wingreen formula for the time-dependent…
The simulation of quantum transport in nanodevices requires the solution of the Dyson and Keldysh equations, a task dominated by the inversion of massive, block-tridiagonal matrices. While the Recursive Green's Function (RGF) method has…
We present a quantum kinetic approach for the time-resolved description of many-body effects in photoionization processes in atoms. The method is based on the non-equilibrium Green functions formalism and solves the Keldysh/Kadanoff-Baym…
We report an exhaustive study of the performance of different variants of Green function methods for the spherium model in which two electrons are confined to the surface of a sphere and interact via a genuine long-range Coulomb operator.…
An ensemble Green's function formalism, based on the von Neumann density matrix approach, to calculate one-electron excitation spectra of a many-electron system with degenerate ground states is proposed. A set of iterative equations for the…
We develop a theoretical framework to determine distribution functions in nonequilibrium systems coupled to equilibrium reservoirs, by using the nonequilibrium Green's function technique. As a paradigmatic example, we consider the…
We investigate the quantum optical torque on an atom interacting with an inhomogeneous electromagnetic environment described by the most general linear constitutive relations. The atom is modeled as a two-level system prepared in an…
We present an application of a new formalism to treat the quantum transport properties of fully interacting nanoscale junctions. We consider a model single-molecule nanojunction in the presence of two kinds of electron-vibron interactions.…
We propose an efficient procedure to obtain Green's functions by combining the shifted conjugate orthogonal conjugate gradient (shifted COCG) method with the nonequilibrium Green's function (NEGF) method based on a real-space…
We consider the electron transport properties through fully interacting nanoscale junctions beyond the linear-response regime. We calculate the current flowing through an interacting region connected to two interacting leads, with…