Related papers: Scalable first-principles-informed quantum transpo…
Grain boundaries play a major role for electron transport in graphene sheets grown by chemical vapor deposition. Here we investigate the electronic structure and transport properties of idealized graphene grain boundaries (GBs) in…
This paper deals with simulation of flow and transport in porous media such as transport of groundwater contaminants. We first discuss how macro scale equations are derived and which terms have to be closed by models. The transport of…
Transport properties of particles and waves in spatially periodic structures that are driven by external time-dependent forces manifestly depend on the space-time symmetries of the corresponding equations of motion. A systematic analysis of…
We consider a one-dimensional (1D) structure where non-interacting spin-$s$ scattering centers, such as quantum impurities or multi-level atoms, are embedded at given positions. We show that the injection into the structure of unpolarized…
We discuss the steady-state electronic transport in solid-state and molecular devices in the quantum regime. The decimation technique allows a comprehensive description of the electronic structure. Such a method is used, in conjunction with…
Transport in open quantum systems can be explored through various theoretical frameworks, including the quantum master equation, scattering matrix, and Heisenberg equation of motion. The choice of framework depends on factors such as the…
The past decade has seen the emergence of ab initio computational methods for calculating phonon-limited carrier mobilities in semiconductors with predictive accuracy. More realistic calculations ought to take into account additional…
This article presents a general approximation-theoretic framework to analyze measure transport algorithms for probabilistic modeling. A primary motivating application for such algorithms is sampling -- a central task in statistical…
Organic semi-conductors have unique electronic properties and are important systems both at the fundamental level and also for their applications in electronic devices. In this article we focus on the particular case of rubrene which has…
We describe microscopic theory for the quantum transport through finite interacting systems connected to noninteracting leads. It can be applied to small systems such as quantum dots, quantum wires, atomic chain, molecule, and so forth. The…
First-principles techniques for electronic transport property prediction have seen rapid progress in recent years. However, it remains a challenge to model heterostructures incorporating variability due to fabrication processes.…
A quantum finite multi-barrier system, with a periodic potential, is considered and exact expressions for its plane wave amplitudes are obtained using the Transfer Matrix method [10]. This quantum model is then associated with a stochastic…
Many low-dimensional materials are well described by integrable one-dimensional models such as the Hubbard model of electrons or the Heisenberg model of spins. However, the small perturbations to these models required to describe real…
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…
We consider an electron interacting locally with two-level systems (TLSs) as an archetypal model for charge transport in the presence of inelastic scatterers. To assess the importance of quantum effects in the optical and d.c. conductivity…
Employing tight-binding approximation we derive a transfer matrix formalism for one-dimensional single photon transport through a composite scattering center, which consists of parallel connected resonator optical waveguides. By solving the…
We theoretically study transport properties of a two-dimensional electron system on a hydrogen-passivated Si(111) surface in the field-effect-transistor (FET) configuration. We calculate the density and temperature dependent mobility and…
Transport phenomena in parallel coupled scatterers are studied by transfer matrix formulism. We derive a simple recurrence relation for transfer matrix of one-dimensional two-terminal systems consisting of $N$ arbitrary scattering unit…
We formulate a new model for transport in stochastic media with long-range spatial correlations where exponential attenuation (controlling the propagation part of the transport) becomes power law. Direct transmission over optical distance…
An effective mass based model accounting for the conduction band quantization in a high aspect ratio semiconductor nanotip is developed to describe injected electron transport and subsequent electron emission from the nanotip. A transfer…