Related papers: GOLLUM: a next-generation simulation tool for elec…
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…
Tantalum nitride (TaN) has attracted considerable attention due to its unique electronic and thermal properties, high thermal conductivity, and applications in electronic components. However, for the {\theta}-phase of TaN, significant…
We propose a simple scheme that describes accurately essential non-equilibrium effects in nanoscale electronics devices using equilibrium transport theory. The scheme, which is based on the alignment and dealignment of the junction…
We present a new semi-empirical model for calculating electron transport in atomic-scale devices. The model is an extension of the Extended H\"uckel method with a self-consistent Hartree potential. This potential models the effect of an…
The time-dependent transport through a nano-scale device, consisting of a single spin-degenerate orbital with on-site Coulomb interaction, coupled to two leads, is investigated. Various gate and bias voltage time-dependences are considered.…
This work develops simulation methods that enable the application of the variational quantum linear solver (VQLS) to simulate quantum transport in nanoscale semiconductor devices. Most previous work on VQLS applications in semiconductor…
We consider resonant transport through a molecular quantum dot coupled to a local vibration mode. Applying the non-equilibrium Green function technique in the polaron representation, we develop a non-perturbative scheme to calculate the…
The description of electron-electron interactions in transport problems is both analytically and numerically difficult. Here we show that a much simpler description of electron transport in the presence of interactions can be achieved in…
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…
In this paper we discuss the potential of emerging spintorque devices for computing applications. Recent proposals for spinbased computing schemes may be differentiated as all-spin vs. hybrid, programmable vs. fixed, and, Boolean vs.…
We present a time-saving simulator within the framework of the density functional theory to calculate the transport properties of electrons through nanostructures suspended between semi-infinite electrodes. By introducing the Fourier…
Quantum dots are versatile systems for exploring quantum transport, electron correlations, and many-body phenomena such as the Kondo effect. While equilibrium properties are well understood through methods like the numerical renormalization…
Equilibrium molecular dynamics simulations are used to calculate the thermal conductivity of the one component plasma (OCP) via the Green-Kubo formalism over a broad range of Coulomb coupling strength, $0.1\le\Gamma\le180$. These…
The electron spin transport in condensed matter, Spintronics, is a subject of rapidly growing interest both scientifically and from the point of view of applications to modern and future electronics. In many cases the electron spin…
The formalism for a linear-response many-body treatment of the electronic contributions to thermal transport is developed for multilayered nanostructures. By properly determining the local heat-current operator, it is possible to show that…
Superdiffusion is an anomalous transport behavior. Recently, a new mechanism, termed the ``nodal mechanism," has been proposed to induce superdiffusion in quantum models. However, existing realizations of the nodal mechanism have so far…
Monte Carlo statistical ray-tracing methods are commonly employed to simulate carrier transport in nanostructured materials. In the case of a large degree of nanostructuring and under linear response (small driving fields), these…
Stationary electric transport in semiconductor nanostructures is studied by the method of nonequilibrium Green functions. In the case of sequential tunneling the results are compared with density matrix theory, providing almost identical…
A research and development (R&D) project related to the extension of the Geant4 toolkit has been recently launched to address fundamental methods in radiation transport simulation. The project focuses on simulation at different scales in…
In this article, we combine the modified electrostatics of a one-dimensional transistor structure with a quantum kinetic formulation of Coulomb interaction and nonequilibrium transport. A multi-configurational self-consistent Green's…