Related papers: Non-equilibrium Born-Oppenheimer potential energy …
Motivated to understand the phonon spectrum renormalization in the ground state of the half-filled SSH model, we use the Born-Oppenheimer approximation together with the harmonic approximation to evaluate the all-to-all real-space ionic…
We reformulate and extend porous electrode theory for non-ideal active materials, including those capable of phase transformations. Using principles of non-equilibrium thermodynamics, we relate the cell voltage, ionic fluxes, and Faradaic…
The exciton on a single polydiacetylene chain is considered in a Wannier approach, taking into account the surrounding polarizable medium. The electron-hole Coulomb interaction potential is explictly obtained for a quantum wire of circular…
We study the electrostatic potential of a molecular wire bridging two metallic electrodes in the limit of weak contacts. With the use of a tight-binding model including a fully three-dimensional treatment of the electrostatics of the…
We investigate the transport behavior of polyene molecules sandwiched between two metallic contacts using the non-equilibrium Green's function formalism. We calculate both current and noise power as a function of applied voltage and show…
Conduction in pristine conjugated polymers (other than polyacetylene) is by polaron hopping between sites corresponding to conjugation lengths. The strong increase of current $I$ with voltage $V$ observed for both emission-limited and ohmic…
Electronic structures and optical excitations in Moebius conjugated polymers are studied theoretically. Periodic and Moebius boundary conditions are applied to the tight binding model of poly(para-phenylene), taking exciton effects into…
When the energy of a pump wave is in resonance with the exciton creation energy, the electric susceptibility of a conjugated polymer in response to the probe wave is altered by the exciton gas. In this paper, we calculate the dependence of…
Nonlinear behavior of electro-osmosis in dilute non-adsorbing polymer solutions with low salinity is investigated with Brownian dynamics simulations and a kinetic theory. In the Brownian simulations, the hydrodynamic interaction between the…
Electronic structures and optical excitations in Moebius conjugated polymers are studied theoretically. Periodic and Moebius boundary conditions are applied to the tight binding model of poly(para-phenylene), taking into account of the…
The excited state electronic structure of $\pi$ conjugated phenylene-acetylene oligomers is calculated using time-dependent density functional theory (TD-DFT) approaches. The theoretical fluorescence spectra are analyzed in terms of…
We have studied the feasibility of electron conduction in azulene molecule and compared with that in its isomer naphthalene. We have used non-equilibrium Green's function formalism to measure the current in our systems as a response of the…
A method for the study of the electronic transport in strongly coupled electron-phonon systems is formalized and applied to a model of polyyne chains biased through metallic Au leads. We derive a stationary non equilibrium polaronic theory…
We calculate non-perturbatively the inelastic effects on the conductance through a conjugated molecular wire-metal heterojunction, including realistic electron-phonon coupling. We show that at sub-band-gap energies the current is dominated…
We study collective plasmon excitations and screening of disordered single- and bilayer black phosphorus beyond the low energy continuum approximation. The dynamical polarizability of phosphorene is computed using a tight-binding model that…
We study theoretically the current-voltage characteristics, shot noise, and full counting statistics of a quantum wire double barrier structure. We model each wire segment by a spinless Luttinger liquid. Within the sequential tunneling…
We develop a bosonization technique for one-dimensional fermions out of equilibrium. The approach is used to study a quantum wire attached to two electrodes with arbitrary energy distributions. The non-equilibrium electron Green function is…
The effect of electron-optical phonon interaction on the hydrogenic impurity binding energy in a cylindrical quantum wire is studied. By using Landau and Pekar variational method, the hamiltonian is separated into two parts which contain…
We develop a theory of tunneling spectroscopy of interacting electrons in a non-equilibrium quantum wire coupled to reservoirs. The problem is modelled as an out-of-equilibrium Luttinger liquid with spatially dependent interaction. The…
Computationally inexpensive approximations describing electron-phonon scattering in molecular-scale conductors are derived from the non-equilibrium Green's function method. The accuracy is demonstrated with a first principles calculation on…