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While the vast majority of calculations reported on molecular conductance have been based on the static non-equilibrium Green's function formalism combined with density functional theory, in recent years a few time-depedent approaches to…
We present an ab initio approach to electronic transport in nanoscale systems which includes electronic correlations through the GW approximation. With respect to Landauer approaches based on density-functional theory (DFT), we introduce a…
Multiscale simulation approaches are needed in order to address scientific and technological questions in the rapidly developing field of carbon nanotube electronics. In this paper, we describe an effort underway to develop a comprehensive…
The continued miniaturization of semiconductor devices, represented by Moore's law, has reached the atomic scale limit, requiring nanoscale quantum mechanical effects to be included in device simulations without empirical parameters. For…
We present a general theory to explore energy transfer in nonequilibrium spin-boson models within the framework of nonequilibrium Green's function (NEGF). In contrast to conventionally used NEGF methods based on a perturbation expansion in…
We discuss the calculation of the carrier mobility in silicon films within the quantum Non-Equilibrium Green's Functions (NEGF) framework. We introduce a new method for the extraction of the carrier mobility that is free from contact…
We present density functional theory (DFT) based non-equilibrium Green's function (NEGF) calculations for the conductance through a nitrobenzene molecule, which is anchored by pyridil-groups to Au electrodes. This work is building up on…
A spin metal-oxide-semiconductor field-effect-transistor (spin MOSFET), which combines a Schottky-barrier MOSFET with ferromagnetic source and drain contacts, is a promising device for spintronic logic. Previous simulation studies predict…
Due to their unique electrical properties, graphene nanoribbons (GNRs) show great promise as the building blocks of novel electronic devices. However, these properties are strongly dependent on the geometry of the edges of the graphene…
This paper presents an ab initio methodology to account for electron-phonon interactions in 2D materials, focusing on transition metal dichalcogenides (TMDCs). It combines density functional theory and maximally localized Wannier functions…
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 review the description and modeling of transport phenomena among the electron systems coupled via scalar or vector photons. It consists of three parts. The first part is about scalar photons, i.e., Coulomb interactions. The second part…
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…
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…
The Non-Equilibrium Green's Function (NEGF) method combined with ab initio calculations has been widely used to study charge transport in molecular junctions. However, the significant computational demands of high-resolution calculations…
The continuous scaling of metal-oxide-semiconductor field-effect transistors (MOSFETs) has led to device geometries where charged carriers are increasingly confined to ever smaller channel cross sections. This development is associated with…
In this work, we extend the source-free (SF) exchange correlation (XC) functional developed by Sangeeta Sharma and co-workers to plane-wave density functional theory (DFT) based on the projector augmented wave (PAW) method. This constraint…
We derive a general expression for the electron nonequilibrium (NE) distribution function in the context of steady state quantum transport through a two-terminal nanodevice with interaction. The central idea for the use of NE distributions…
We present an atomistic quantum transport simulation framework based on the Non-Equilibrium Green's Function (NEGF) formalism to model impact ionization in semiconductor avalanche devices, with direct relevance to near-term quantum…
Driven by Moore's Law, the dimensions of transistors have been pushed down to the nanometer scale. Advanced quantum transport (QT) solvers are required to accurately simulate such nano-devices. The non-equilibrium Green's function (NEGF)…