Related papers: First-Principles Based Matrix-Green's Function App…
We report a computationally tractable approach to first principles investigation of time-dependent current of molecular devices under a step-like pulse. For molecular devices, all the resonant states below Fermi level contribute to 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 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…
After the discovery of GMR by Fert and Gr\"unberg, electronics had a breakthrough with the birth of a new branch called spintronics. This discipline, while still young, exploits the spin of electrons. Most quantum devices exploiting this…
We present consistent results for molecular conduction using two central-complementary approaches: the non-equilibrium Green's function technique and the quantum master equation method. Our model describes electronic conduction in a…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
We present a quaternion inspired formalism specifically developed to evaluate the intensity of the electrical current that traverses a single molecule connected to two semi-infinite electrodes as the applied external bias is varied. The…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
The electron transport properties of a four-terminal molecular device are computed within the framework of density functional theory and non-equilibrium Keldysh theory. The additional two terminals lead to new properties, including a…
The use of ensemble Monte Carlo (EMC) methods for the simulation of transport in semiconductor devices has become extensive over the past few decades. This method allows for simulation utilizing particles while addressing the full physics…
We formulate a semiclassical theory for electron transport in open quantum systems with electron-phonon interactions adequate for situations when the system's phonon dynamics is comparable with the electron transport timescale. Starting…
Electron transport characteristics through molecular wires are studied by using the Green's function formalism. Parametric calculations are performed based on the tight-binding model to investigate the transport properties through the…
Models of nonequilibrium quantum transport underpin all modern electronic devices, from the largest scales to the smallest. Past simplifications such as coarse graining and bulk self-averaging served well to understand electronic materials.…
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 discuss the general transport properties of superconducting quantum point contacts. We show how these properties can be obtained from a microscopic model using nonequilibrium Green function techniques. For the case of a one-channel…
In semi-classical transport, it has become common practice over the past few decades to use ensemble Monte Carlo (EMC) methods for the simulation of transport in semiconductor devices. This method utilizes particles while still addressing…
We explore electron transport properties for the model of benzene-1, 4-dithiolate (BDT) molecule and for some other geometric models of benzene molecule attached to two semi-infinite one-dimensional metallic electrodes using the Green's…
Simulations of quantum transport in coherent conductors have evolved into mature techniques that are used in fields of physics ranging from electrical engineering to quantum nanoelectronics and material science. The most efficient…
The Non-equilibrium Green's function (NEGF) formalism is a particularly powerful method to simulate the quantum transport properties of nanoscale devices such as transistors, photo-diodes, or memory cells, in the ballistic limit of…
Electron transport properties in nanostructures can be modeled, for example, by using the semiclassical Wigner formalism or the quantum mechanical Green's functions formalism. We compare the performance and the results of these methods in…