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With recent developments in spintronics, it is now possible to envision spin-driven devices with magnets and interconnects that require a new class of transport models using generalized Fermi functions and currents, each with four…
Based on density functional theory (DFT), we have developed algorithms and a program code to investigate the electron transport characteristics for a variety of nanometer scaled devices in the presence of an external bias voltage. We…
The modeling of optical wave propagation in optical fiber is a task of fast and accurate solving the nonlinear Schr\"odinger equation (NLSE), and can enable the optical system design, digital signal processing verification and fast waveform…
Unprecedented control over the manufacture of electronic devices on nanometer scale has allowed to perform highly controllable and fine-tuned experiments in the quantum regime where exotic effects can nowadays be measured. In quantum dot…
In this study, we propose a recursive approach to study the transport properties of atomic wires. It is based upon a real-space block-recursion technique with Landauer's formula being used to express the conductance as a scattering problem.…
This research addresses the numerical simulation of the Boltzmann transport equation for semiconductor devices by proposing a multidimensional self-adaptive numerical simulation framework. This framework is applied to two important…
Non-negative matrix and tensor factorisations are a classical tool for finding low-dimensional representations of high-dimensional datasets. In applications such as imaging, datasets can be regarded as distributions supported on a space…
An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. In…
We have developed a simulation system for nanoscale high-electron mobility transistors, in which the self-consistent solution of Poisson and Schr\"odinger equations is obtained with the finite element method. We solve the exact set of…
We present recent advances in Density Functional Theory (DFT) for applications to the field of quantum transport, with particular emphasis on transport through strongly correlated systems. We review the foundations of the popular…
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…
This review deals with the nonequilibrium Green's function (NEGF) method applied to the problems of energy transport due to atomic vibrations (phonons), primarily for small junction systems. We present a pedagogical introduction to the…
We present the detailed analysis of the diffusive transport of spatially inhomogeneous fluid mixtures and the interplay between structural and dynamical properties varying on the atomic scale. The present treatment is based on different…
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 Kubo formula is a cornerstone in our understanding of near-equilibrium transport phenomena. While conceptually elegant, the application of Kubo's linear-response theory to interesting problems is hindered by the need for algorithms that…
Wannier functions provide a localized representation of spectral subspaces of periodic Hamiltonians, and play an important role for interpreting and accelerating Hartree-Fock and Kohn-Sham density functional theory calculations in quantum…
We have developed a linear scaling algorithm for calculating maximally-localized Wannier functions (MLWFs) using atomic orbital basis. An O(N) ground state calculation is carried out to get the density matrix (DM). Through a projection of…
Using the tools of random matrix theory we develop a statistical analysis of the transport properties of thermoelectric low-dimensional systems made of two electron reservoirs set at different temperatures and chemical potentials, and…
This paper presents a method for determining the conductance matrix of multi terminal semiconductor structures with edge channels. This method appears to be applied within frameworks of the ordinary Landauer - uttiker formalism for the…
The general theory for quantum simulation of cubic semiconductor n-MOSFETs is presented within the effective mass equation approach. The full three-dimensional transport problem is described in terms of coupled transverse subband modes…