Related papers: Nonequilibrium Green's functions and atom-surface …
Using non-equilibrium Green's functions combined with many-body perturbation theory, we have calculated steady-state densities and currents through short interacting chains subject to a finite electric bias. By using a steady-state…
Nonadiabatic effects in chemical reaction at metal surfaces, due to excitation of electron-hole pairs, stand at the frontier of the studies of gas-surface reaction dynamics. However, the first principles description of electronic excitation…
We present the implementation of spinor quantum transport within the non-equilibrium Green's function (NEGF) code TranSIESTA based on Density Functional Theory (DFT). First-principles methods play an essential role in molecular and material…
The non-equilibrium Green's function formalism for infinitely extended reservoirs coupled to a finite system can be derived by solving the equations of motion for a tight-binding Hamiltonian. While this approach gives the correct density…
A generalized Langevin equation with quantum baths (QMD) for thermal transport is derived with the help of nonequilibrium Green's function (NEGF) formulation. The exact relationship of the quasi-classical approximation to NEGF is…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
As the characteristic lengths of advanced electronic devices are approaching the atomic scale, ab initio simulation method, with fully consideration of quantum mechanical effects, becomes essential to study the quantum transport phenomenon…
Two-dimensional (2D) materials exhibit a wide range of electronic properties that make them promising candidates for next-generation nanoelectronic devices. Accurate prediction of their quantum transport behavior is therefore of both…
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 present a Lagrangian-based implementation of Ehrenfest dynamics with nuclear-electronic orbital (NEO) theory and real-time time-dependent density functional theory (RT-TDDFT) for extended periodic systems. In addition to a quantum…
We report on the dynamical formation of exceptional degeneracies in basic correlation functions of non-integrable one- and two-dimensional systems quenched to the vicinity of a critical point. Remarkably, fine-tuned semi-metallic points in…
We evaluate the non-equilibrium single particle Green's functions in the steady state of the interacting resonant level model (IRLM) under the effect of an applied bias voltage. Employing the so-called auxiliary master equation approach, we…
We review the non-relativistic Green's-function approach to the kinetic equations for Fermi liquids far from equilibrium. The emphasis is on the consistent treatment of the off-shell motion between collisions and on the non-instant and…
Many-particle QED is applied to kinetic theory of radiative processes in many- component plasmas with relativistic electrons and nonrelativistic heavy particles. Within the framework of nonequilibrium Green's function technique, transport…
We obtain the exact nonequilibrium work generating function (NEWGF), for a small system consisting of a massive Brownian particle connected to internal and external springs. The external work is provided to the system for a finite time…
Relativistic energy density functionals (EDF) have become a standard tool for nuclear structure calculations, providing a complete and accurate, global description of nuclear ground states and collective excitations. Guided by the medium…
The infrared response of a system of two vibrational modes in a cavity is calculated by an effective non-Hermitian Hamiltonian derived by employing the nonequilibrium Green's functions (NEGF) formalism. Degeneracies of the Hamiltonian…
The analysis of quasielastic neutrino and antineutrino-nucleus scattering cross sections requires relativistic theoretical descriptions also accounting for the role of final-state interactions (FSI). In the relativistic Green's function…
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…
A method to implement the many-body Green function formalism in the GW approximation for infinite non periodic systems is presented. It is suitable to treat systems of known ``asymptotic'' properties which enter as boundary conditions,…