相关论文: Wavepacket representation of leads for efficient s…

We present an implementation of a new method for explicit simulations of time-dependent electric currents through nanojunctions. The method is based on unitary propagation of stroboscopic wave packet states and is designed to treat open…

We introduce the construction of a orthogonal wavepacket basis set, using the concept of stroboscopic time propagation, tailored to the efficient description of non-equilibrium extended electronic systems. Thanks to three desirable…

In this work we develop a time-dependent extension of the Landauer-B\"uttiker approach to study transient dynamics in time-dependent quantum transport through molecular junctions. A key feature of the approach is that it provides a closed…

Stroboscopic wavepacket basis sets [P. Bokes, F. Corsetti, R. W. Godby, Phys. Rev. Lett. 101, 046402 (2008)] are specifically tailored for a description of time-dependent processes in extended systems like non-periodic geometries of various…

The auxiliary mode approach to time-dependent open quantum system calculations is implemented and refined to yield a feasible computational approach to simulate nanostructures far from equilibrium. It is done by a careful diagonalization of…

We calculate the local current density in pristine armchair graphene nanoribbons (AGNRs) with varying width, $N_\mathrm{C}$, employing a density-functional-theory-based ab initio transport formalism. We observe very pronounced current…

Atomically precise graphene nanoribbons (GNRs) have emerged as promising candidates for nanoelectronic applications due to their widely tunable energy band gaps resulting from lateral quantum confinement and edge effects. Here we report on…

We study the transport property for armchair-edge graphene nanoribbons (AGNRs) with an adatom coupling to a semi-infinite quantum wire. Using the nonequilibrium Green's function approach with tight-binding approximation, we demonstrate that…

Based on our earlier works [Phys. Rev. B 75, 195127 (2007) & J. Chem. Phys. 128, 234703 (2008)], we propose a formally exact and numerically convenient approach to simulate time-dependent quantum transport from first-principles. The…

The simulation of charge transport in ultra-scaled electronic devices requires the knowledge of the atomic configuration and the associated potential. Such "atomistic" device simulation is most commonly handled using a tight-binding…

Transport and scattering phenomena in open quantum-systems with a continuous energy spectrum are conveniently solved using the time-dependent Schrodinger equation. In the time-dependent picture, the evolution of an initially localized…

Wave packets provide a well established and versatile tool for studying time-dependent effects in molecular physics. Here, we demonstrate the application of wave packets to mesoscopic nanodevices at low temperatures. The electronic…

We report on a theoretical study of the effects of time-dependent fields on electronic transport through graphene nanoribbon devices. The Fabry-P\'{e}rot interference pattern is modified by an ac gating in a way that depends strongly on the…

In this paper, we propose a combined modeling of molecular mechanics (MM) and the tight-binding (TB) approach, which enables us to study the effect of factors such as external local forces, constraints, and vacancy defects on electronic…

We conduct a theoretical examination of the electronic and magnetic characteristics of end-modified 7-atom wide armchair graphene nanoribbons (AGNRs). Our investigation is performed within the framework of a single-band Hubbard model,…

Due to their unique electrical properties, graphene nanoribbons (GNRs) show great promise as the building blocks of novel electronic devices. However, these properties are strongly dependent on the geometry of the edges of the graphene…

Electron transport in small graphene nanoribbons is studied by microwave emulation experiments and tight-binding calculations. In particular, it is investigated under which conditions a transport gap can be observed. Our experiments provide…

We theoretically investigate the time-dependent ballistic transport in metallic graphene nanoribbons after the sudden switch-on of a bias voltage $V$. The ribbon is divided in three different regions, namely two semi-infinite graphenic…

Probing energy-dependent transport in quantum simulators requires preparing states with tunable energy and small energy variance. Existing approaches often study quench dynamics of simple initial states, such as computational basis states,…

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…