Related papers: First-principles calculation method for electron t…
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…
We have presented a consistent electronic transport framework for the two-dimensional extended Holstein's organic molecular-crystal based upon complete quantum-mechanical treatment through the non-equilibrium Green's function (NEGF)…
Sliced optimal transport reduces optimal transport on multi-dimensional domains to transport on the line. More precisely, sliced optimal transport is the concatenation of the well-known Radon transform and the cumulative density transform,…
We describe an ab initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms, for atomic scale systems connected to semi-infinite electrodes and with an applied voltage bias. Our method is…
The construction of quantum computer simulators requires advanced software which can capture the most significant characteristics of the quantum behavior and quantum states of qubits in such systems. Additionally, one needs to provide valid…
Filtering the passive scalar transport equation in the large-eddy simulation (LES) of turbulent transport gives rise to the closure term corresponding to the unresolved scalar flux. Understanding and respecting the statistical features of…
We derive a method to efficiently compute the Green function of on arbitrary Hamiltonians defined on semi-infinite and periodic quasi-one-dimensional lattices. Computing the Green function is the backbone of quantum transport, electronic…
We develop a detailed theory for spin transport in a one-dimensional quantum wire described by Luttinger liquid theory. A hydrodynamic description for the quantum wire is supplemented by boundary conditions taking into account the exchange…
The ab-initio theory of low-field electronic transport properties such as carrier mobility in semiconductors is well-established. However, an equivalent treatment of electronic fluctuations about a non-equilibrium steady state, which are…
The Driven Liouville von Neumann approach [J. Chem. Theory Comput. 10, 2927-2941 (2014)] is a computationally efficient simulation method for modeling electron dynamics in molecular electronics junctions. Previous numerical simulations have…
We proposed a distributed approximating functional method for efficiently describing the electronic dynamics in atoms and molecules in the presence of the Coulomb singularities, using the kernel of a grid representation derived by using the…
We use first-principles electronic-structure theory to determine the intra- and inter-valley electron-alloy scattering parameters in n-type GeSn alloys. These parameters are used to determine the alloy scattering contributions to the n-type…
We implement, optimize, and validate the linear-scaling Kubo-Greenwood quantum transport simulation on graphics processing units by examining resonant scattering in graphene. We consider two practical representations of the Kubo-Greenwood…
We consider in this paper the mathematical and numerical modelling of reflective boundary conditions (BC) associated to Boltzmann - Poisson systems, including diffusive reflection in addition to specularity, in the context of electron…
A pedagogical introduction to matrix Green's function, focusing on its application to steady state transport through discrete-level quantum systems. Topics covered in the notes: 1. Retarded Green's function, spectral function and density of…
We use Lippman-Schwinger scattering theory to study nonequilibrium electron transport through an interacting open quantum dot. The two-particle current is evaluated exactly while we use perturbation theory to calculate the current when the…
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…
We have constructed a lattice Wigner-Weyl code that generalizes the Buot-Jensen algorithm to the calculation of electron transport in two-dimensional circular-cylindrically symmetric structures, where the Wigner function equation is solved…
We present a first-principles numerical implementation of Landauer formalism for electrical transport in nanostructures characterized down to the atomic level. The novelty and interest of our method lies essentially on two facts. First of…
We study electron transport in nanojunctions in which an electron on a quantum dot or a molecule is interacting with an N-state local impurity, a harmonic ("Holstein") mode, or a two-state system ("spin"). These two models, the…