相关论文: Ab-initio Quantum Transport with the GW Approximat…

We aim to provide engineers with an introduction to the non-equilibrium Green's function (NEGF) approach, which provides a powerful conceptual tool and a practical analysis method to treat small electronic devices quantum mechanically and…

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…

The recent fabrication of graphene nanoribbon (GNR) field-effect transistors poses a challenge for first-principles modeling of carbon nanoelectronics due to many thousand atoms present in the device. The state of the art quantum transport…

We present an efficient implemention of a non-equilibrium Green function (NEGF) method for self-consistent calculations of electron transport and forces in nanostructured materials. The electronic structure is described at the level of…

Quantum transport simulations are essential for understanding and designing nanoelectronic devices, yet the long-standing trade-off between accuracy and computational efficiency has limited their practical applications. We present…

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…

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…

We present the implementation of spinor quantum transport within the non-equilibrium Green's function (NEGF) code TranSIESTA based on Density Functional Theory (DFT). First-principles methods play an essential role in molecular and material…

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…

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)…

We study the nonlinear elastic quantum electronic transport properties of nanoscopic devices using the Nonequilibrium Green's function (NEGF) method. The Green's function method allows us to expand the $I-V$ characteristics of a given…

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…

We report density-functional theory (DFT), atomistic simulations of the non-equilibrium transport properties of carbon nanotube (CNT) field-effect transistors (FETs). Results have been obtained within a self-consistent approach based on the…

The non-equilibrium Green's function method combined with density functional theory (NEGF-DFT) provides a rigorous framework for simulating nanoscale electronic transport, but its computational cost scales steeply with system size. Recent…

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…

We investigate the trade-offs between accuracy and efficiency for several flavors of the dissipative mode-space NEGF algorithm with the self-consistent Born approximation for DFT Hamiltonians. Using these models, we then demonstrate the…

We present quantum simulations of carbon nanotube field-effect transistors (CNT-FETs) based on top-gated architectures and compare to electrical characterization on devices with 15 nm channel lengths. A non-equilibrium Green's function…

A quantum transport model incorporating spin scattering processes is presented using the non-equilibrium Green's function (NEGF) formalism within the self-consistent Born approximation. This model offers a unified approach by capturing the…

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…

The non-equilibrium Green's function (NEGF) approach offers a practical framework for simulating various phenomena in mesoscopic systems. As the dimension of electronic devices shrinks to just a few nanometers, the need for new…