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We propose a highly efficient numerical method to describe inhomogeneous superconductivity by using the kernel polynomial method in order to calculate the Green's functions of a superconductor. Broken translational invariance of any type…
This paper discusses the technical aspects - mathematical and numerical - associated with the numerical simulations of a mesoscopic system in the time domain (i.e. beyond the single frequency AC limit). After a short review of the state of…
A stochastic method is described for estimating Green's functions (GF's), appropriate to linear advection-diffusion-reaction transport problems, evolving in arbitrary geometries. By allowing straightforward construction of approximate,…
A self-consistent method for calculating electron transport through a molecular device is proposed. It is based on density functional theory electronic structure calculations under periodic boundary conditions and implemented in the…
We describe a perturbation method that can be used to reduce the problem of finding the multivariate generating function (MGF) of a non-simple polytope to computing the MGF of simple polytopes. We then construct a perturbation that works…
The main goal of this paper is to put on solid mathematical grounds the so-called Non-Equilibrium Green's Function (NEGF) transport formalism for open systems. In particular, we derive the Jauho-Meir-Wingreen formula for the time-dependent…
In realistic nanoelectronics, disordered impurities/defects are inevitable and play important roles in electron transport. However, due to the lack of effective quantum transport method to do disorder average, the important effects of…
The Gromov-Wasserstein distance is a notable extension of optimal transport. In contrast to the classic Wasserstein distance, it solves a quadratic assignment problem that minimizes the pair-wise distance distortion under the transportation…
The transport and gain properties of quantum cascade (QC) structures are investigated using a nonequilibrium Green's function (NGF) theory which includes quantum effects beyond a Boltzmann transport description. In the NGF theory, we…
Atomistic quantum transport simulation of realistically large devices is computationally very demanding. The widely used mode space (MS) approach can significantly reduce the numerical cost but good MS basis is usually very hard to obtain…
. Predicting and calculating the aerodynamic coefficients of airfoils near the ground with CFD software requires much time. However, the availability of data from CFD simulation results and the development of new neural network methods have…
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 report the investigation of full-counting statistics (FCS) of transferred charge and spin in the transient regime where the connection between central scattering region (quantum dot) and leads are turned on at $t=0$. A general…
The boundary Green's function (bGF) approach has been established as a powerful theoretical technique for computing the transport properties of tunnel-coupled hybrid nanowire devices. Such nanowires may exhibit topologically nontrivial…
The quantum conductance properties of pyrene molecule and its silicone-doped variant between semi-infinite aluminum nano-chains have been investigated by using the density functional theory (DFT) combined with the non-equilibrium Green…
The HF-GKBA offers an approximate numerical procedure for propagating the two-time non-equilibrium Green's function(NEGF). Here we compare the HF-GKBA to exact results for a variety of systems with long and short-range interactions,…
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…
Graphene's isolation launched explorations of fundamental relativistic physics originating from the planar honeycomb lattice arrangement of the carbon atoms, and of potential technological applications in nanoscale electronics. Bottom-up…
A new theoretical framework for the nonequilibrium Green's function (NEGF) scheme is presented to account for the discrete nature of impurities doped in semiconductor nanostructures. The short-range part of impurity potential is included as…
Study on the electronic transport of a large scale two dimensional system by the transfer matrix method (TMM) based on the Sch\"{o}rdinger equation suffers from the numerical instability. To address this problem, we propose a renormalized…