Related papers: Benchmarking Nonequilibrium Green's Functions agai…
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…
Nonequilibrium electronic forces play a central role in voltage-driven phase transitions but are notoriously expensive to evaluate in dynamical simulations. Here we develop a machine learning framework for adiabatic lattice dynamics coupled…
Time-dependent nonequilibrium Green's functions (TDNEGF) are shown to provide a flexible, effective tool for the description of quantum mechanical single particle scattering on a spatially localized, time-dependent potential. Focusing on…
While the Landauer viewpoint constitutes a modern basis to understand nanoscale electronic transport and to realize first-principles implementations of the non-equilibrium Green's function (NEGF) formalism, seeking an alternative picture…
The nonequilibrium Dyson (or Kadanoff-Baym) equation, which is an equation of motion with long-range memory kernel for real-time Green functions, underlies many numerical approaches based on the Keldysh formalism. In this paper we map the…
Nonequilibrium Green's functions provide a powerful framework for studying quantum many-body dynamics including the laser-induced dynamics in solids. The Non-Equilibrium Systems Simulation package (NESSi) offers an efficient platform for…
We prove the existence of the exact density-functional theory formalism for open electronic systems, and develop subsequently an exact time-dependent density-functional theory (TDDFT) formulation for the dynamic response. The TDDFT…
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 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 study time-dependent quantum transport in a correlated model system by means of time-propagation of the Kadanoff-Baym equations for the nonequilibrium many-body Green function. We consider an initially contacted equilibrium system of a…
The quantum dynamics of fermionic or bosonic many-body systems following external excitation can be successfully studied using two-time nonequilibrium Green's functions (NEGF) or single-time reduced density matrix methods. Approximations…
A decomposition of the exact exchange-correlation potential of time-dependent density functional theory into an interaction component and a kinetic component offers a new starting point for non- adiabatic approximations. The components are…
Two-terminal spintronic devices remain challenging to model under realistic operating conditions, where the interplay of complex electronic structures, correlation effects and bias-driven non-equilibrium dynamics may significantly impact…
The non-Markovian collision integral is obtained on the base of the Kadanoff-Baym equations for Green functions in a form with allowance for small retardation effects. The collisional relaxation times and damping width of the giant…
Density functional theory (DFT) combined with non-equilibrium Greens functions (NEGF) is a powerful approach to model quantum transport under external bias potentials, at reasonable computational cost. In this work we present a new…
Based on the nonequilibrium Green's function (NEGF), we develop a quantum nonlinear theory to study time-dependent ac transport properties in the low frequency and nonlinear bias voltage regimes. By expanding NEGF in terms of time to the…
The HF-GKBA offers an approximate numerical procedure for propagating the two-time non-equilibrium Green's function(NEGF). Here we compare the HF-GKBA to exact results for a variety of systems with long and short-range interactions,…
Nonequilibrium Green's functions provide a powerful tool for computing the dynamical response and particle exchange statistics of coupled quantum systems. We formulate the theory in terms of the density matrix in Liouville space and…
The continued miniaturization of semiconductor devices, represented by Moore's law, has reached the atomic scale limit, requiring nanoscale quantum mechanical effects to be included in device simulations without empirical parameters. For…
We have implemented time-propagation of the non-equilibrium Green function for atoms and molecules, by solving the Kadanoff-Baym equations within a conserving self-energy approximation. We here demonstrate the usefulnes of time-propagation…