Related papers: Current rectification in molecular junctions produ…
The effect of the exchange-correlation potential in ab initio electron transport calculations is investigated by constructing optimized effective potentials (OEP) using different energy functionals or the electron density from second-order…
We study the current-voltage characteristics of a superconducting junction with particle losses at the contacts. We adopt the Keldysh formalism to compute the steady-state current for varying transmission of the contact. In the low…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
We present a fully nonequilibrium calculation of the low-temperature transport properties of a single molecular quantum dot coupled to local phonon mode when an ac field is applied to the gate. The resonant behavior is shown in the…
We investigate nonlinear thermal transport properties of a single interacting quantum dot with two energy levels tunnel-coupled to two electrodes using nonequilibrium Green function method and Hartree-Fock decoupling approximation. In the…
We analyze the transport properties of a quantum dot with a harmonic degree of freedom (Holstein phonon) coupled to interacting one-dimensional metallic leads. Using Tomonaga-Luttinger model to describe the interacting leads we construct…
Classical Hamiltonian ratchets have been recently successfully realized using cold atoms in driven optical lattices. Here we study the current rectification of the motion of a quantum particle in a periodic potential exposed to an external…
A practical computational scheme based on time-dependent density functional theory (TDDFT) and ultrasoft pseudopotential (USPP) is developed to study electron dynamics in real time. A modified Crank-Nicolson time-stepping algorithm is…
We study the variation of electron transmission through Au-S-benzene-S-Au junctions and related systems as a function of the structure of the Au:S contacts. For junctions with semi-infinite flat Au(111) electrodes, the highly coordinated…
We consider a model for stationary electronic transport through a one-dimensional chain of two leads attached to a perturbed central region (quantum dot) in the regime where the theory proposed recently by Capek for a similar model of…
We investigate the electron transport properties of a model magnetic molecule formed by two magnetic centers whose exchange coupling can be altered with a longitudinal electric field. In general we find a negative differential conductance…
The conductance through a molecular device including electron-electron and electron-phonon interactions is calculated using the Numerical Renormalization Group method. At low temperatures and weak electron-phonon coupling the properties of…
The transport and fluctuation properties of organic molecules ordered parallel between two Au contact leads are investigated by the method of surface Green function. From first-principles simulation the relevant hopping parameters are…
The inelastic scattering of electrons which carry current through a single-molecule junction is modeled by a quantum dot, coupled to electron reservoirs via two leads. When the electron is on the dot, it is coupled to a single harmonic…
We investigate theoretically and experimentally the statistical properties of dc current through an open quantum dot subject to ac excitation of a shape-defining gate. The symmetries of rectification current and photovoltaic current with…
We calculate the electronic transport through a molecular dimer, in which an excess electron is delocalized over equivalent monomers, which can be locally distorted. In this system the Born-Oppenheimer approximation breaks down resulting in…
Density functional theory calculations of electronic transport based on local exchange and correlation functionals contain self-interaction errors. These originate from the interaction of an electron with the potential generated by itself…
We consider a two-level system coupled to contacts as a model for charge pump under external laser pulse. The model represents a charge-transfer molecule in a junction, and is a generalization of previously published results [B. D.…
We analyze the effect of a gate on the conductance of molecules by separately evaluating the gate-induced polarization and the potential shift of the molecule relative to the leads. The calculations use ab initio density functional theory…
We describe an ab initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms, for atomic scale systems connected to semi-infinite electrodes and with an applied voltage bias. Our method is…