Related papers: First-Principles Based Matrix-Green's Function App…
We implement a bottom-up multiscale approach for the modeling of defect localization in $C_{6n^2}H_{6n}$ islands, i.e. graphene quantum dots with a hexagonal symmetry, by means of density functional and semiempirical approaches. Using the…
We explore electron transport properties in molecular wires made of heterocyclic molecules (pyrrole, furan and thiophene) by using the Green's function technique. Parametric calculations are given based on the tight-binding model to…
We consider resonant transport through a molecular quantum dot coupled to a local vibration mode. Applying the non-equilibrium Green function technique in the polaron representation, we develop a non-perturbative scheme to calculate the…
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 propose a simple scheme that describes accurately essential non-equilibrium effects in nanoscale electronics devices using equilibrium transport theory. The scheme, which is based on the alignment and dealignment of the junction…
First-principles techniques for electronic transport property prediction have seen rapid progress in recent years. However, it remains a challenge to model heterostructures incorporating variability due to fabrication processes.…
We investigate the non-equilibrium transport properties of a disordered molecular nanowire. The nanowire is regarded as a quasi-one-dimensional organic crystal composed of self-assembled molecules. One orbital and a single random energy are…
We present a cluster-based density-functional approach to model charge transport through molecular and atomic contacts. The electronic structure of the contacts is determined in the framework of density functional theory, and the parameters…
An electron transport is studied in the system which consists of scanning tunneling microscopy-single molecule magnet-metal. Due to quantum tunneling of magnetization in single-molecule magnet, linear response conductance exhibits stepwise…
Non-equilibrium Green's functions (NEGF) formalism combined with extended Huckel (EHT) and charging model are used to study electrical conduction through single-molecule junctions. Analyzed molecular complex is composed of asymmetric…
We present a scheme for calculating coherent electron transport in atomic-scale contacts. The method combines a formally exact Green's function formalism with a mean-field description of the electronic structure based on the Kohn-Sham…
In this review article, we present a non-equilibrium quantum transport theory for transient electron dynamics in nanodevices based on exact master equation derived with the path integral method in the fermion coherent-state representation.…
The interrelationship between a material's structure and its properties lies at the heart of materials-related research. Finding how the changes of one affect the other is of primary importance in theoretical and computational materials…
Electrical conduction through a two-terminal molecular device is studied using non-equilibrium Green's functions (NEGF) formalism. Such junction is made of a short linear wire which is connected to the metallic electrodes. Molecule itself…
The non-equilibrium Green's function (NEGF) approach offers a practical framework for simulating various phenomena in mesoscopic systems. As the dimension of electronic devices shrinks to just a few nanometers, the need for new…
A general formula for the orbital magnetic moment of interacting electrons in solids is derived using the many-electron Green function method. The formula factorizes into two parts, a part that contains the information about the…
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…
Quantum transport of strongly correlated fermions is of central interest in condensed matter physics. Here, we present first-principle nonequilibrium Green functions results using $T$-matrix selfenergies for finite Hubbard clusters of…
We analyze how functionality could be obtained within single-molecule devices by using a combination of non-equilibrium Green's functions and ab-initio calculations to study the inelastic transport properties of single-molecule junctions.…
Electron transport properties through single conjugated molecules sandwiched between two non-superconducting electrodes are studied by the use of Green's function technique. Based on the tight-binding model, we do parametric calculations to…