Related papers: First-Principles Based Matrix-Green's Function App…
We present an application of a new formalism to treat the quantum transport properties of fully interacting nanoscale junctions. We consider a model single-molecule nanojunction in the presence of two kinds of electron-vibron interactions.…
Transport through a molecule sandwiched between two metallic electrodes and coupled to a mesoscopic ring that threads a magnetic flux $\phi$ is studied. An analytic approach for the electron transport through the molecular bridge system is…
We present an atomistic theory of electronic transport through single organic molecules that reproduces the important features of the current-voltage characteristics observed in recent experiments. We trace these features to their origin in…
As the characteristic lengths of advanced electronic devices are approaching the atomic scale, ab initio simulation method, with fully consideration of quantum mechanical effects, becomes essential to study the quantum transport phenomenon…
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…
Electron transport characteristics are investigated through some molecular chains attached to two non-superconducting electrodes by the use of Green's function method. Here we do parametric calculations based on the tight-binding…
Transport properties of 2D materials especially close to their boundary has received much attention after the successful fabrication of graphene and other fascinating materials afterwards. While most previous work is devoted to the…
Metal-semiconductor contacts are a pillar of modern semiconductor technology. Historically, their microscopic understanding has been hampered by the inability of traditional analytical and numerical methods to fully capture the complex…
We report first principles analysis of electron-phonon coupling in molecular devices under external bias voltage and during current flow. Our theory and computational framework are based carrying out density functional theory within the…
Electron transport properties are investigated in an array of mesoscopic rings, where each ring is threaded by a magnetic flux $\phi$. The array is attached to two semi-infinite one-dimensional metallic electrodes, namely, source and drain,…
Due to random dopant fluctuations, the device-to-device variability is a serious challenge to emerging nanoelectronics. In this work we present theoretical formalisms and numerical simulations of quantum transport variability, based on the…
Non-equilibrium Green's function theory for non-adiabatic effects in quantum transport [Kershaw and Kosov, J.Chem. Phys. 2017, 147, 224109 and J. Chem. Phys. 2018, 149, 044121] is extended to the case of interacting electrons. We consider a…
To leverage the redundancy between the electronic structure computed at each step of first-principles molecular dynamics, we present a data-driven modeling framework for Kohn-Sham Density Functional Theory that bypasses the explicit…
Here we present theoretical studies of the effect of vibronic coupling on nonlinear transport characteristics (current-voltage and conductance-voltage) in molecular electronic devices. Considered device is composed of molecular quantum dot…
We review one of the most versatile theoretical approaches to the study of time-dependent correlated quantum transport in nano-systems: the non-equilibrium Green's function (NEGF) formalism. Within this formalism, one can treat, on the same…
Interfaces between dissimilar materials control the transport of energy in a range of technologies including solar cells (electron transport), batteries (ion transport), and thermoelectrics (heat transport). Advances in computer power and…
A local-orbital based ab initio approach to obtain the Green function for large heterogeneous systems is developed. First a Green function formalism is introduced based on exact diagonalization. Then the self energy is constructed from an…
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…
{\it Ab initio} computational methods for electronic transport in nanoscaled systems are an invaluable tool for the design of quantum devices. We have developed a flexible and efficient algorithm for evaluating $I$-$V$ characteristics of…
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…