相关论文: First-principles many-body models for electron tra…

We propose a new method for simulating electron dynamics in open quantum systems out of equilibrium, using a finite atomistic model. The proposed method is motivated by the intuitive and practical nature of the driven Liouville von-Neumann…

We propose a tight-binding model to investigate electronic transport properties of single helical protein molecules incorporating both the helical symmetry and the possibility of multiple charge transfer pathways. Our study reveals that due…

The study of electron transport through single molecules is essential to the development of molecular electronics. Indeed, trends in electronic conductance through organic nanowires have emerged with the increasing reliability of electron…

In all theoretical treatments of electron transport through single molecules between two metal electrodes, a clear distinction has to be made between a coherent transport regime with a strong coupling throughout the junction and a Coulomb…

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.…

The quantitative description of correlated electron materials remains a modern computational challenge. We demonstrate a numerical strategy to simulate correlated materials at the fully ab initio level beyond the solution of effective…

Quantum technologies aim to assemble devices whose operation is controlled by the quantum state of individual atoms. Achieving this level of control in a practical, scalable design remains, however, a major obstacle to mass societal…

A nano-system in which electrons interact and in contact with Fermi leads gives rise to an effective one-body scattering which depends on the presence of other scatterers in the attached leads. This non local effect is a pure many-body…

This thesis investigates the mechanically controlled break junctions, with a particular emphasis on elucidating the behaviour of molecular currents at room temperature. The core of this experimental investigation involves a detailed…

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…

We analyze the phase transitions of an interacting electronic system weakly coupled to free-electron leads by considering its zero-bias conductance. This is expressed in terms of two effective impurity models for the cases with and without…

We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…

Understanding the interplay of interactions and disorder in quantum transport poses long-standing scientific challenges, with many-body quantum transport phenomena in high-dimensional disordered systems remaining largely unexplored…

Molecular electronics on silicon has distinct advantages over its metallic counterpart. We describe a theoretical formalism for transport through semiconductor-molecule heterostructures, combining a semi-empirical treatment of the bulk…

Recent years have shown steady progress in research towards molecular electronics [1,2], where molecules have been investigated as switches [3-5], diodes [6], and electronic mixers [7]. In much of the previous work a Scanning Tunnelling…

Spin-dependent electronic transport through a quantum dot has been analyzed theoretically in the cotunneling regime by means of the second-order perturbation theory. The system is described by the impurity Anderson Hamiltonian with…

The resistivity scaling of metals is a crucial limiting factor for further downscaling of interconnects in nanoelectronic devices that affects signal delay, heat production, and energy consumption. Here, we generalize a commonly considered…

Electron microscopy is a powerful tool for studying the properties of materials down to their atomic structure. In many cases, the quantitative interpretation of images requires simulations based on atomistic structure models. These…

The present paper gives an elaborate theoretical description of a new molecular charge transport mechanism applying to a single molecule trapped between two macroscopic electrodes in a solid state device. It is shown by a Hubbard type model…

Molecular electronics offers unique scientific and technological possibilities, resulting from both the nanometre scale of the devices and their reproducible chemical complexity. Two fundamental yet different effects, with no classical…