相关论文: Graphical prediction of quantum interference-induc…

We explore electron transport properties for the model of benzene-1, 4-dithiolate (BDT) molecule and for some other geometric models of benzene molecule attached to two semi-infinite one-dimensional metallic electrodes using the Green's…

We show how arbitrary unit cells of periodic materials can be represented as graphs whose nodes represent atoms and whose weighted edges represent tunneling connections between atoms. Further, we present methods to calculate the band…

We study the dynamics of quantum excitations inside macromolecules which can undergo conformational transitions. In the first part of the paper, we use the path integral formalism to rigorously derive a set of coupled equations of motion…

The momentum transfer between the normal components to an index direction in the collision of an atom with a periodic surface is investigated. For fast atoms with grazing angle of incidence there is an interval of azimuthal angles around…

Electronic transmission in bent quantum wires modeled by the tight binding Hamiltonian, and clamped between ideal, semi-infinite leads is studied. The effect of `bending' the chain is simulated by introducing a non-zero hopping between the…

Injection and shift currents are generally regarded as distinct nonlinear optical responses with separate microscopic origins. Here, we uncover a general hidden connection between them through interband Berry-curvature and quantum-metric…

Graphene quantum dots (GQD) are interesting materials due to the confined sizes which allow to exploit their optoelectronic properties, especially when they interface with organic molecules through physisorption. In particular, when…

We discuss the nature of charge transfer in molecular conductors upon connecting to two metallic contacts and imposing a voltage bias across them. The sign of the charge transfer (oxidation vs. reduction) depends on the position of the…

We consider scattering and transport in interacting quantum wires that are connected to leads. Such a setup can be represented by a minimal model of interacting fermions with inhomogeneities in the form of sudden changes in interaction…

Predicting molecular properties (e.g., atomization energy) is an essential issue in quantum chemistry, which could speed up much research progress, such as drug designing and substance discovery. Traditional studies based on density…

In this paper we have calculated electron transport coefficient in ballistic regime through a periodic dot sandwiched between uniform leads. We have calculated the Green's function (GF), density of states (Dos) and the coherent transmission…

A physical system exposes to us in a real space, while its description often refers to its reciprocal momentum space. A connection between them can be established by exploring patterns of quasiparticles interference (QPI), which is…

We predict a novel quantum interference based on the negative refraction across a semiconductor P-N junction: with a local pump on one side of the junction, the response of a local probe on the other side behaves as if the disturbance…

Despite the rapid and significant advancements in deep learning for Quantitative Structure-Activity Relationship (QSAR) models, the challenge of learning robust molecular representations that effectively generalize in real-world scenarios…

Quantum interference effects in inter-conversion between cold atoms and diatomic molecules are analysed. Within the framework of Fano's theory, continuum-bound anisotropic dressed state formalism of atom-molecule quantum dynamics is…

A model is developed describing the energy distribution of quasi-particles in a quasi-one dimensional, normal metal wire, where the transport is diffusive, connected between equilibrium reservoirs. When an ac bias is applied to the wire by…

Science is rich in abstract concepts that capture complex processes in astonishingly simple ways. A prominent example is the reduction of molecules to simple graphs. This work introduces a design principle for parametrized quantum circuits…

We propose a possible route to achieve high thermoelectric efficiency in molecular junctions by combining a local chemical tuning of the molecular electronic states with the use of semiconducting electrodes. The former allows to control the…

Quasiparticle interference (QPI) in spectroscopic imaging scanning tunneling microscopy provides a powerful method to detect orbital band structures and orbital ordering patterns in transition metal oxides. We use the $T$-matrix formalism…

In a quantum communication network, links represent entanglement between qubits located at different nodes. Even if two nodes are not directly linked by shared entanglement, communication channels can be established between them via quantum…