相关论文: The electrostatic potential profile along a biased…

The all-order correlation potential method of accurate atomic structure calculations for atoms with one external electron is extended to include one more class of correlation diagrams to all orders. These are the so-called ladder diagrams…

Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a short linear wire which is connected to para- and ferromagnetic electrodes. Molecule…

In the limit of low particle density, electrons confined to a quantum dot form strongly correlated states termed Wigner molecules, in which the Coulomb interaction causes the electrons to become highly localized in space. By using an…

The crystallization of electrons in quasi low-dimensional solids is studied in a model which retains the full three-dimensional nature of the Coulomb interactions. We show that restricting the electron motion to layers (or chains) gives…

The recent discovery of electro-active polymers has shown great promises in the field of soft robotics, and was logically followed by experimental, numerical and theoretical developments. Most of these studies were concerned with systems…

Electrical double layer (EDL) is formed when an electrode is in contact with an electrolyte solution, and is widely used in biophysics, electrochemistry, polymer solution and energy storage. Poisson-Boltzmann (PB) coupled equations provides…

Compact lattice Quantum Electrodynamics is a complex quantum field theory with dynamical gauge and matter fields and it has similarities with Quantum Chromodynamics, in particular asymptotic freedom and confinement. We consider a…

Recent experiments on twisted bilayer graphene show the urgent need for establishing a low-energy lattice model for the system. We use the constrained random phase approximation to study the interaction parameters of such models taking into…

We develop a theoretical model for the description of electron dynamics in coupled quantum wires when the local magnetic moment is formed in one of the wires. We employ a single-particle Hamiltonian that takes account of the specific…

We consider states localized by electrostatic potentials in phosphorene using an atomistic tight binding approach. From the results of the tight-binding calculations of the confined states we extract effective masses for the conduction band…

Molecule-electrode interfaces in molecular electronic junctions are prone to chemical reactions, structural changes, and localized heating effects caused by electric current. These can be exploited for device functionality or may be…

We consider one-dimensional regularizations of the Coulomb potential formed by taking a two-dimensional expectation of the Coulomb potential with respect to the Landau states. It is well-known that such functions arises naturally in the…

We analyze the effect of an external electric field on the electronic structure of molecules which have been recently studied as molecular wires or diodes. We use a self-consistent tight binding technique which provides results in good…

The electronic structure of small Hubbard molecules coupled between two non-interacting semi-infinite leads is studied in the low bias-voltage limit. To calculate the finite-temperature Green's function of the system, each lead is simulated…

We have studied the transport properties of a molecular device composed of donor and acceptor moieties between two electrodes on either side. The device is considered to be one-dimensional with different on-site energies and the…

In this work we investigate the Wigner localization of two interacting electrons at very low density in two and three dimensions using the exact diagonalization of the many-body Hamiltonian. We use our recently developed method based on…

In local effective potential theories of electronic structure, the electron correlations due to the Pauli exclusion principle, Coulomb repulsion, and correlation-kinetic effects, are all incorporated in the local electron-interaction…

We study entanglement of charge qubits in a vertical tunnel-coupled double quantum dot containing two interacting electrons. Exact diagonalization is used to compute the negativity characterizing entanglement. We find that entanglement can…

Analytic results for the conductance of a molecular wire attached to mesoscopic tubule leads are obtained. They permit to study linear transport in presence of low dimensional leads in the whole range of parameters. In particular contact…

A soft ellipsoid contact potential model for a pair of biaxial ellipsoidal molecules is proposed which considers the configuration dependent energy anisotropy explicitly along with their geometrical aspects. We performed Molecular Dynamics…