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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…
Electron transport through a diatomic molecular tunnel junction shows wave like interference phenomenon. By using Keldysh non-equilibrium Green's function (NEGF) theory, we have explicitly presented current and differential conductance…
We study inelastic electron tunneling through a molecular junction using the non-equilibrium Green function (NEGF) formalism. The effect of the mutual influence between the phonon and the electron subsystems on the electron tunneling…
In a recent series of scanning probe experiments, it became possible to visualize local electron flow in a two-dimensional electron gas. In this paper, a Green's function technique is presented that enables efficient calculation of the…
Based on the non-equilibrium Green's function (NEGF) coupled with density function theory (DFT), namely, NEGF-DFT quantum transport theory, we propose an efficient formalism to calculate the transient current of molecular devices under a…
The increasing scale of alternating current and direct current (AC/DC) hybrid systems necessitates a faster power flow analysis tool than ever. This letter thus proposes a specific physics-guided graph neural network (PG-GNN). The tailored…
The Green functions play a big role in the calculation of the local density of states of the carbon nanostructures. We investigate their nature for the variously oriented and disclinated graphene-like surface. Next, we investigate the case…
In this thesis we showed that Non-equilibrium Green's Function Perturbation Theory (NEGF) is really the overarching perturbative transport theory. This is shown in great detail by using NEGF as a starting point and developing in 3…
We present a compact physics-based model of the current-voltage characteristics of graphene field-effect transistors, of especial interest for analog and radio-frequency applications where bandgap engineering of graphene could be not…
This research demonstrates analytical time-dependent non-equilibrium green function (TD-NEGF) algorithms to investigate dynamical functionalities of quantum devices, especially for photon-assisted transports. Together with the lumped…
To assist the design of novel, highly efficient molecular junctions, a deep understanding of the precise charge transport mechanisms through these devices is of prime importance. In the present contribution, we describe a procedure to…
Electron transport in graphene is along the sheet but junction devices are often made by stacking different sheets together in a "side-contact" geometry which causes the current to flow perpendicular to the sheets within the device. Such…
In this colloquia review we discuss methods for thermal transport calculations for nanojunctions connected to two semi-infinite leads served as heat-baths. Our emphases are on fundamental quantum theory and atomistic models. We begin with…
This paper presents a new method for enhancing Alternating Current Power Flow (ACPF) analysis. The method integrates the Newton-Raphson (NR) method with Enhanced-Gradient Descent (GD) and computational graphs. The integration of renewable…
We present novel methods implemented within the non-equilibrium Green function code (NEGF) transiesta based on density functional theory (DFT). Our flexible, next-generation DFT-NEGF code handles devices with one or multiple electrodes…
Motivated by the recent experimental observation [D. A. Abanin et al., Science 323, 328 (2011)] of nonlocality in magnetotransport near the Dirac point in six-terminal graphene Hall bars, for a wide range of temperatures and magnetic…
In this paper we study analytically a one-dimensional model for a semiconductor-metal junction. We study the formation of Tamm states and how they evolve when the semi-infinite semiconductor and metal are coupled together. The non-linear…
We present a quantum model which provides enhanced understanding of recent transverse magnetic focusing experiments on graphene $p$-$n$ junctions. Spatially resolved flow maps of local particle current density show quantum interference and…
Sensing the fluid flow around an arbitrary geometry entails extrapolating from the physical quantities perceived at its surface in order to reconstruct the features of the surrounding fluid. This is a challenging inverse problem, yet one…
Radiative heat transfer (RHT) at the nanoscale can vastly exceed the far-field blackbody limit due to the tunneling of evanescent waves, a phenomenon traditionally described by fluctuational electrodynamics (FE). While FE has been…