Related papers: Nonequilibrium diagrammatic technique for Hubbard …
Kinetic equations governing time evolution of positions and momenta of atoms in extended systems are derived using quantum-classical ensembles within the Non-Equilibrium Statistical Operator Method (NESOM). Ions are treated classically,…
In this paper we present a general formulation for electronic transport that combines strong correlation effects with broadening and quantum coherence, and illustrate it with a simple example ("spin blockade") that clearly demonstrates all…
We investigate nonlinear thermal transport properties of a single interacting quantum dot with two energy levels tunnel-coupled to two electrodes using nonequilibrium Green function method and Hartree-Fock decoupling approximation. In the…
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…
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…
We put forward a practical nonequilibrium Green's function (NEGF) scheme to perform real-time evolutions of many-body interacting systems driven out of equilibrium by external fields. CHEERS is a computational tool to solve the NEGF…
The formalism for exactly calculating the retarded and advanced Green's functions of strongly correlated lattice models in a uniform electric field is derived within dynamical mean-field theory. To illustrate the method, we solve for the…
The asymmetric Hubbard model is used in investigating the lattice gas of the moving particles of two types. The model is considered within the dynamical mean-field method. The effective single-site problem is formulated in terms of the…
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…
The non-equilibrium quantum field dynamics is usually described in the closed-time-path formalism. The initial state correlations are introduced into the generating functional by non-local source terms. We propose a functional approach to…
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…
We present an atomistic quantum transport simulation framework based on the Non-Equilibrium Green's Function (NEGF) formalism to model impact ionization in semiconductor avalanche devices, with direct relevance to near-term quantum…
We describe a method and its implementation for calculating electronic structure and electron transport without approximating the structure using periodic super-cells. This effectively removes spurious periodic images and interference…
The transport and gain properties of quantum cascade (QC) structures are investigated using a nonequilibrium Green's function (NGF) theory which includes quantum effects beyond a Boltzmann transport description. In the NGF theory, we…
The effect of electron-electron scattering on the equilibrium properties of few-electron quantum dots is investigated by means of nonequilibrium Green's functions theory. The ground and equilibrium state is self-consistently computed from…
Re-studying the non-fermi liquid one-particle Green function (NFLGF) we have extended the work of A. Balatsky (Phil. Mag. Lett. 68, 251 (1993)) and L. Yin and S. Chakravarty (Int. J. Mod. Phys. B 10, 805 (1996)), among others. We used the…
We present a combined theoretical approach to study the nonequilibrium transport properties of nanoscale systems coupled to metallic electrodes and exhibiting strong electron-phonon interactions. We use the Keldysh Green function formalism…
We show how to evaluate mobility profiles, characterizing the transport of confined fluids under a perturbation, from equilibrium molecular simulations. The correlation functions derived with the Green-Kubo formalism are difficult to sample…
Due to random dopant fluctuations, the device-to-device variability is a serious challenge to emerging nanoelectronics. In this work we present theoretical formalisms and numerical simulations of quantum transport variability, based on the…
Due to their small size and unique properties, single-molecule electronics have long seen research interest from experimentalists and theoreticians alike. From a theoretical standpoint, modeling these systems using electronic structure…