Related papers: AD-NEGF: An End-to-End Differentiable Quantum Tran…
Non-equilibrium Greens function techniques (NEGF) combined with Density Functional Theory (DFT) calculations have become a standard tool for the description of electron transport through single molecule nano-junctions in the coherent…
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…
While the Landauer viewpoint constitutes a modern basis to understand nanoscale electronic transport and to realize first-principles implementations of the non-equilibrium Green's function (NEGF) formalism, seeking an alternative picture…
The concept of transmission eigenchannels is described in a tight-binding nonequilibrium Green's function (NEGF) framework. A simple procedure for calculating the eigenchannels is derived using only the properties of the device subspace and…
Extended Huckel theory (EHT) along with NEGF (Non-equilibrium Green's function formalism) has been used for modeling coherent transport through molecules. Incorporating dephasing has been proposed to theoretically reproduce experimental…
The computational efficiency of a state of the art ab initio quantum transport (QT) solver, capable of revealing the coupled electro-thermal properties of atomically-resolved nano-transistors, has been improved by up to two orders of…
With the continued scaling of microelectronic devices along with the growing demand of high-speed wireless telecommunications technologies, there is increasing need for high-frequency device modeling techniques that accurately capture the…
Since the initial development of one-dimensional electron gases (1DEG) two decades ago, there has been intense interest in both the fundamental physics and the potential applications, including quantum computation, of these quantum…
We introduce diagrammatic technique for Hubbard nonequilibrium Green functions (NEGF). The formulation is an extension of equilibrium considerations for strongly correlated lattice models to description of current carrying molecular…
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…
In this work a framework for quantum transport simulation from first principles is introduced, focusing on the coherent case. The model is based on the non-equilibrium Green's function (NEGF) formalism and maximally localized Wannier…
Non-equilibrium electronic quantum transport is crucial for the operation of existing and envisioned electronic, optoelectronic, and spintronic devices. The ultimate goal of encompassing atomistic to mesoscopic length scales in the same…
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…
The nonequilibrium Green's function (NEGF) method is often used to predict transport in atomistically resolved nanodevices and yields an immense numerical load when inelastic scattering on phonons is included. To ease this load, this work…
With the technical progress of radio-frequency setups, high frequency quantum transport experiments have moved from theory to the lab. So far the standard theoretical approach used to treat such problems numerically--known as Keldysh or…
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…
The advection-diffusion equation is simulated on a superconducting quantum computer via several quantum algorithms. Three formulations are considered: (1) Trotterization, (2) variational quantum time evolution (VarQTE), and (3) adaptive…
This article reviews the application of the non-equilibrium Green's function formalism to the simulation of novel photovoltaic devices utilizing quantum confinement effects in low dimensional absorber structures. It covers well-known…
Self-heating in next-generation, high-power-density field-effect transistor limits performance and complicates fabrication. Here, we introduce NEP-FET, a machine-learned framework for device-scale heat transport simulations of field-effect…
We put forward a practical nonequilibrium Green's function (NEGF) scheme to perform real-time evolutions of many-body interacting systems driven out of equilibrium by external fields. CHEERS is a computational tool to solve the NEGF…