Related papers: Quantum transport calculations: An effective mediu…
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…
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…
The Wave Function Matching (WFM) technique has recently been developed for the calculation of electronic transport in quantum two-probe systems. In terms of efficiency it is comparable with the widely used Green's function approach. The WFM…
In this work, we investigate the transport phenomena in compound semiconductor material based buried channel Quantum Well MOSFET with a view to developing a simple and effective model for the device current. Device simulation has been…
We present a scheme for calculating coherent electron transport in atomic-scale contacts. The method combines a formally exact Green's function formalism with a mean-field description of the electronic structure based on the Kohn-Sham…
Nanoscale electronic transport is of intense technological interest, with applications ranging from semiconducting devices and molecular junctions to charge migration in biological systems. Most explicit theoretical approaches treat…
The purpose of this text is to give a self-contained description of the basic theory of the projector augmented-wave (PAW) method, as well as most of the details required to make the method work in practice. These two topics are covered in…
In this work, we present a computationally efficient methodology that utilizes a local real-space formulation of the projector augmented wave (PAW) method discretized with a finite-element (FE) basis to enable accurate and large-scale…
A grid-based real-space implementation of the Projector Augmented Wave (PAW) method of P. E. Blochl [Phys. Rev. B 50, 17953 (1994)] for Density Functional Theory (DFT) calculations is presented. The use of uniform 3D real-space grids for…
We investigate a theoretical model for effective carrier mobility to comprehensively describe the behavior of the perpendicular carrier transport across multiple quantum well (MQW) structures under applied electric field. The analytical…
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 a computational scheme for orbital-free density functional theory (OFDFT) that simultaneously provides access to all-electron values and preserves the OFDFT linear scaling as a function of the system size. Using the projector…
The knowledge of effective masses is a key ingredient to analyze numerous properties of semiconductors, like carrier mobilities, (magneto-)transport properties, or band extrema characteristics yielding carrier densities and density of…
A new approximate computational framework is proposed for computing the non-equilibrium charge density in the context of the non-equilibrium Green's function (NEGF) method for quantum mechanical transport problems. The framework consists of…
Starting from a general $N$-band Hamiltonian with weak spatial and temporal variations, we derive a low energy effective theory for transport within one or several overlapping bands. To this end, we use the Wigner representation that allows…
We have developed an efficient computational scheme utilizing the real-space finite-difference formalism and the projector augmented-wave (PAW) method to perform precise first-principles electronic-structure simulations based on the density…
With the continued scaling of microelectronic devices along with the growing demand of high-speed wireless telecommunications technologies, there is increasing need for high-frequency device modeling techniques that accurately capture the…
Radio frequency wireless power transfer (WPT) enables charging low-power mobile devices without relying on wired infrastructure. Current existing WPT systems are typically designed assuming far-field propagation, where the radiated energy…
We present a set of benchmark calculations for the Kohn-Sham elastic transmission function of five representative single-molecule junctions. The transmission functions are calculated using two different density functional theory (DFT)…
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…