相关论文: The electrostatic potential profile along a biased…
Following two recent papers [Phys. Chem. Chem. Phys. 2015, \textbf{17}, 3196; Mol. Phys. 2015, \textbf{113}, 1843], we perform a larger-scale study of chemical structure in one dimension (1D). We identify a wide, and occasionally…
In this thesis we study the lateral electrostatic interaction between a pair of non-identical, moderately charged colloidal particles trapped at an electrolyte interface in the limit of short inter-particle separations. Using a simplified…
1D-Coulomb drag serves as a platform for probing electron-electron interactions in 1D systems. Under the charge fluctuation formalism, the non-reciprocal component of Coulomb drag signal in mesoscopic devices is predicted to rely on the…
We study interaction-induced localization of electrons in an inhomogeneous quasi-one-dimensional system--a wire with two regions, one at low density and the other high. Quantum Monte Carlo techniques are used to treat the strong Coulomb…
We study dynamic nonequilibrium electron charging phenomena in ballistic molecular devices at room temperature that compromise their response to bias and whose nature is evidently distinguishable from static Schottky-type potential…
Constant-potential molecular dynamics (MD) simulations are indispensable for understanding the capacitance, structure, and dynamics of electrical double layers (EDLs) at the atomistic level. However, the classical constant-potential method,…
We explore theoretically the principles that govern photon emission from single-molecule conductors carrying electric currents between metallic contacts. The molecule and contacts are represented by a generic tight-binding model. The…
We present a unified framework for studying Coulomb interactions in arbitrary environments using macroscopic quantum electrodynamics on the basis of the electromagnetic Green's function. Our theory can be used to derive the Coulomb…
Entropic entanglement measures of a two-dimensional system of two Coulombically interacting particles confined in an anisotropic harmonic potential are discussed in dependence on the anisotropy and the interaction strength. The harmonic…
We use a generalized master equation (GME) formalism to describe the non-equilibrium time-dependent transport of Coulomb interacting electrons through a short quantum wire connected to semi-infinite biased leads. The contact strength…
The electrostatic interaction between colloidal particles trapped at the interface between two immiscible electrolyte solutions is studied in the limit of small inter-particle distances. Within an appropriate model exact analytic…
The Coulomb drag between parallel, {\it ballistic} quantum wires is studied theoretically in the presence of a perpendicular magnetic field B. The transresistance R_D shows peaks as a function of the Fermi level and splitting energy between…
The many-body wave-function of an interacting one-dimensional electron system is probed, focusing on the low-density, strong interaction regime. The properties of the wave-function are determined using tunneling between two long, clean,…
Molecular wires (MW) are the fundamental building blocks for molecular electronic devices. They consist of a molecular unit connected to two continuum reservoirs of electrons (usually metallic leads). We rely on Landauer theory as the basis…
We report first principles analysis of electron-phonon coupling in molecular devices under external bias voltage and during current flow. Our theory and computational framework are based carrying out density functional theory within the…
The form of an effective electron-electron interaction in a quantum wire with a large static dielectric constant is determined and the resulting properties of the electron liquid in such a one-dimensional system are described. The exchange…
The evaluation of electrostatic energy for a set of point charges in a periodic lattice is a computationally expensive part of molecular dynamics simulations (and other applications) because of the long-range nature of the Coulomb…
Vibrationally inelastic electron transport through a flexible molecular junction is investigated. The study is based on a mechanistic model for a biphenyl molecule between two metal electrodes. Employing methods from electron-molecule…
Coulomb interactions strongly influence the spectrum and the wave functions of few electrons or holes confined in a quantum dot. In particular, when the confinement potential is not too strong, the Coulomb repulsion triggers the formation…
The relativistic quantum dynamics of an electrically charged particle subject to the Klein-Gordon oscillator and the Coulomb potential is investigated. By searching for relativistic bound states, a particular quantum effect can be observed:…