Related papers: Removing all periodic boundary conditions: Efficie…
We study the effect of electron-vibron interactions on the inelastic transport properties of single-molecule nanojunctions. We use the non-equilibrium Green's functions technique and a model Hamiltonian to calculate the effects of…
We propose the sparse modeling approach for quasiclassical theory of superconductivity, which reduces the computational cost of solving the gap equations. The recently proposed sparse modeling approach is based on the fact that the Green's…
In solid state physics, the electron-phonon interaction (EPI) is central to many phenomena. The theory of the renormalization of electronic properties due to EPIs became well established with the theory of Allen-Heine-Cardona, usually…
Recently it has been experimentally shown that a graphene nanoribbon (GNR) can be obtained by unzipping a carbon nanotube (CNT). This makes it possible to fabricate all-carbon heterostructures that have a unique interface between a CNT and…
We provide a systematic treatment of $N$-photon transport in a waveguide coupled to a local system, using the input-output formalism. The main result of the paper is a general connection between the $N$-photon S matrix and the Green…
With recent developments in spintronics, it is now possible to envision spin-driven devices with magnets and interconnects that require a new class of transport models using generalized Fermi functions and currents, each with four…
We theoretically study the electrical, thermal and thermoelectric transport properties of graphene nanoribbons under torsional deformations. The modelling follows a nonequilibrium Green's function approach in the ballistic transport regime,…
The supercell approach enables us to treat the electronic structure of defective crystals, but the calculated energy bands are too complicated to understand or to compare with angle-resolved photoemission spectra because of inevitable zone…
We theoretically investigate the thermoelectric properties of zigzag graphene nanoribbons in the presence of extended line defects, substrate impurities and edge roughness along the nanoribbon's length. A nearest-neighbor tight-binding…
Non-equilibrium Greens function techniques (NEGF) combined with Density Functional Theory (DFT) calculations have become a standard tool for the description of electron transport through single molecule nano-junctions in the coherent…
We combine {\em ab initio} density functional theory (DFT) structural studies with DFT-based nonequilibrium Green function calculations to investigate how the presence of non-hexagonal rings affects electronic transport in graphitic…
We introduce a computational scheme for calculating the electronic structure of random alloys that includes electronic correlations within the framework of the combined density functional and dynamical mean-field theory. By making use of…
Employing the nonequilibrium Green's function method, we develop a fully quantum mechanical model to study the coupled electron-phonon transport in one-dimensional atomic junctions in the presence of a weak electron-phonon interaction. This…
A first-principles approach is introduced to calculate electron field emission characteristics of nanostructures, based on the nonequilibrium Green function technique combined with the density functional theory. The method employs…
Coherent transport of an excitation through a network corresponds to continuous-time quantum walk on a graph, and the transport properties of the system may be radically different depending on the graph and on the initial state. The…
In this review we focus on electronic transport through semiconductor nanostructures which are driven by ac fields. Along the review we describe the available experimental information on different nanostructures, like resonant tunneling…
We simulate electron transport through graphene nanoribbons of experimentally realizable size (length L up to 2 micrometer, width W approximately 40 nm) in the presence of scattering at rough edges. Our numerical approach is based on a…
Destructive quantum interference (QI) has been a source of interest as a new paradigm for molecular electronics as the electronic conductance is widely dependent on the occurrence or absence of destructive QI effects. In order to interpret…
A new method for non-perturbative calculation of Green functions in quantum mechanics and quantum field theory is proposed. The method is based on an approximation of Schwinger-Dyson equation for the generating functional by exactly soluble…
The electric conductance of a molecular junction is calculated by recasting the Keldysh formalism in Liouville space. Dyson equations for nonequilibrium many body Green's functions (NEGF) are derived directly in real (physical) time. The…