Related papers: First-principles transport calculation method base…
We present an implementation of the ballistic Landauer-B\"uttiker transport scheme in one-dimensional systems based on density functional theory (DFT) calculations within the full-potential linearized augmented plane-wave (FLAPW) method. In…
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…
Transport measurements are one of the most widely used methods of characterizing small systems in chemistry and physics. When interactions are negligible, the current through quantum dots, nanowires, molecular junctions, and other submicron…
We derive a general expression for the electron nonequilibrium (NE) distribution function in the context of steady state quantum transport through a two-terminal nanodevice with interaction. The central idea for the use of NE distributions…
Experiments observing spin density and spin currents (responsible for, e.g., spin-transfer torque) in spintronic devices measure only the nonequilibrium contributions to these quantities, typically driven by injecting unpolarized charge…
The boundary Green's function (bGF) approach has been established as a powerful theoretical technique for computing the transport properties of tunnel-coupled hybrid nanowire devices. Such nanowires may exhibit topologically nontrivial…
We discuss an extension of our earlier work on the time-dependent Landauer--B\"uttiker formalism for noninteracting electronic transport. The formalism can without complication be extended to superconducting central regions since the…
We present a multiprobe recursive Green's function method to compute the transport properties of mesoscopic systems using the Landauer-B\"uttiker approach. By introducing an adaptive partition scheme, we map the multiprobe problem into the…
Transport properties of strongly correlated quantum systems are of central interest in condensed matter, ultracold atoms and in dense plasmas. There, the proper treatment of strong correlations poses a great challenge to theory. Here, we…
Inelastic effects in electron transport through nano-sized devices are addressed with a method based on nonequilibrium Green's functions (NEGF) and perturbation theory to infinite order in the electron-vibration coupling. We discuss the…
Many-body transport has emerged as an efficient tool for understanding interaction effects in quantum materials with a multi-band electronic structure. This paper proposes a formula for the two-particle transmission coefficient for…
We present a novel ab initio non-equilibrium approach to calculate the current across a molecular junction. The method rests on a wave function based full ab initio description of the central region of the junction combined with a tight…
Understanding the behavior of light in non-equilibrium scenarios underpins much of quantum optics and optical physics. While lasers provide a severe example of a non-equilibrium problem, recent interests in the near-equilibrium physics of…
Electronic transport properties through some model quantum systems are re-visited. A simple tight-binding framework is given to describe the systems where all numerical calculations are made using the Green's function formalism. First, we…
We review the description and modeling of transport phenomena among the electron systems coupled via scalar or vector photons. It consists of three parts. The first part is about scalar photons, i.e., Coulomb interactions. The second part…
We present a novel implementation of the first-principles approach to molecular charge transport using the non-equilibrium Green's function formalism in combination with the ADF/BAND periodic band-structure DFT code, together with results…
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…
We present a novel ab initio non-equilibrium approach to calculate the current across a molecular junction. The method rests on a wave function based description of the central region of the junction combined with a tight binding…
A first principle theory of charge transport in spatially inhomogeneous quantum systems composed of any finite number of particles and subject to weak electro-magnetic fields is developed. Simple analytical expressions for the linear…
The non-equilibrium Green's function method combined with density functional theory (NEGF-DFT) provides a rigorous framework for simulating nanoscale electronic transport, but its computational cost scales steeply with system size. Recent…