Related papers: First-principles methodology for quantum transport…
We have modeled transport properties of nanostructures using the Green's function method within the framework of the density-functional theory. The scheme is computationally demanding so that numerical methods have to be chosen carefully. A…
We explore multi-terminal quantum transport through a benzene molecule threaded by an Aharonov-Bohm flux $\phi$. A simple tight-binding model is used to describe the system and all the calculations are done based on the Green's function…
We present an implementation of the steady state Keldysh approach in a Green's function multiple scattering scheme to calculate the non-equilibrium spin density. This density is used to obtain the spin transfer torque in junctions showing…
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…
An integrated piecewise thermal equilibrium approach based on the first-principles calculation method has been developed to calculate bias dependent electronic structures and current- and differential conductance-voltage characteristics of…
Building on the many existing algorithms for calculating the DC transport properties of quantum tight-binding models, we develop a systematic approach that expresses finite frequency observables in terms of the stationary Green's function…
We describe an ab initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms, for atomic scale systems connected to semi-infinite electrodes and with an applied voltage bias. Our method is…
We present a comprehensive pedagogical discussion of a family of models describing the propagation of a single particle in a multicomponent non-Markovian Gaussian random field. We report some exact results for single-particle Green's…
We use the effective-mass approximation and the density-functional theory with the local-density approximation for modeling two-dimensional nano-structures connected phase-coherently to two infinite leads. Using the non-equilibrium Green's…
We present a unified transport theory of hybrid structures, in which a confined normal state ($N$) sample is sandwiched between two leads each of which can be either a ferromagnet ($F$) or a superconductor ($S$) via tunnel barriers. By…
We overview nonequilibrium Green function combined with density functional theory (NEGF-DFT) modeling of independent electron and phonon transport in nanojunctions with applications focused on a new class of thermoelectric devices where a…
We present a method which uses density functional theory (DFT) to treat transport through a single molecule connected to two conducting leads for the weak and intermediate coupling. This case is not accessible to standard non-equilibrium…
We explore electron transport through a quantum dot coupled to the source and drain charge reservoirs We trace the transition from the Coulomb blockade regime to Kondo regime in the electron transport through the dot occuring when we…
Multi-terminal transport setups allow to realize more complex measurements and functionalities (e.g., transistors) of nanoscale systems than the simple two-terminal arrangement. Here the steady-state density functional formalism (i-DFT) for…
In this work, we propose an efficient computational scheme for first-principle quantum transport simulations to evaluate the open-boundary conditions. Its partitioning differentiates from conventional methods in that the contact self-energy…
We present an efficient implemention of a non-equilibrium Green function (NEGF) method for self-consistent calculations of electron transport and forces in nanostructured materials. The electronic structure is described at the level of…
Quantum transport through single molecules is very sensitive to the strength of the molecule-electrode contact. Here, we investigate the behavior of a model molecular junction weakly coupled to external electrodes in the case where charging…
This paper gives an introduction to the Keldysh formalism, with emphasis on its usefulness in time-dependent density functional theory. In the first part we introduce the Keldysh contour and the one-particle Green function defined on this…
We present a method to analyze the results of first-principles based calculations of electronic currents including inelastic electron-phonon effects. This method allows us to determine the electronic and vibrational symmeties in play, and…
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…