Related papers: Current rectification in molecular junctions produ…
We study theoretically the transport properties of a molecular two level system with large electron-vibron coupling in the Coulomb blockade regime. We show that when the electron-vibron coupling induces polaron states, the current-voltage…
We investigate a singly-charged quantum dot under a strong optical driving field by probing the system with a weak optical field. When the driving field is detuned from the trion transition, the probe absorption spectrum is shifted from the…
We present ab initio calculations of transport properties of atomic-sized aluminum contacts in the presence of oxygen. The experimental situation is modeled by considering a single oxygen atom (O) or one of the molecules O2 and O3 bridging…
We consider one system in which the terminal dots of a one-dimensional quantum-dot chain couple equally to the left and right leads and study the influence of $\mathcal{PT}$-symmetric complex potentials on the quantum transport process. It…
Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…
We present an advanced lateral triple quantum dot made by local anodic oxidation. Three dots are coupled in a starlike geometry with one lead attached to each dot thus allowing for multiple path transport measurements with two dots per…
For the study of molecular spin junctions, we take into account two types of couplings between the molecule and the metal leads: (i) electron transfer that gives rise to net current in the biased junction and (ii) energy transfer between…
We theoretically study the electrical transport properties of a single level quantum dot connected to two normal conducting leads, which is coupled to the lattice vibrations. We determine the current through the quantum dot in two different…
Theoretical and experimental values to date for the resistances of single molecules commonly disagree by orders of magnitude. By reformulating the transport problem using boundary conditions suitable for correlated many-electron systems, we…
An efficient implementation of the nonequilibrium Green function (NEGF) method combined with the density functional theory (DFT) using localized pseudo-atomic orbitals (PAOs) is presented for electronic transport calculations of a system…
Ion transport in biological and synthetic nanochannels is characterized by phenomena such as ion current fluctuations and rectification. Recently, it has been demonstrated that nanofabricated synthetic pores can mimic transport properties…
A class of bistable "stator-rotor" molecules is proposed, where a stationary bridge (stator) connects the two electrodes and facilitates electron transport between them. The rotor part, which has a large dipole moment, is attached to an…
We examine current fluctuations in tunnel junctions driven by a superposition of a constant and a sinusoidal voltage source. In standard setups the external voltage is applied to the tunneling element via an impedance providing an…
We study the transport properties of a quantum dot contacted to two superconducting reservoirs by means of the Keldysh field theory approach, showing how this technique allows us to straightforwardly recover previous results, resulting…
Novel low-band-gap copolymer oligomers are proposed on the basis of density functional theory (DFT) quantum chemical calculations of photophysical properties. These molecules have an electron donor-accepter (D-A) architecture involving…
We study electron transport through double quantum dots in series. The tunnel coupling of the discrete dot levels to external leads causes a shift of their energy. This energy renormalization affects the transport characteristics even in…
We use Lippman-Schwinger scattering theory to study nonequilibrium electron transport through an interacting open quantum dot. The two-particle current is evaluated exactly while we use perturbation theory to calculate the current when the…
We have measured conductance histograms of atomic point contacts made from the noble-transition metal alloys CuNi, AgPd, and AuPt for a concentration ratio of 1:1. For all alloys these histograms at low bias voltage (below 300 mV) resemble…
Ab initio calculations of phenyl dithiol connected to Au, Ag, Pd, and Pt electrodes are performed using non-equilibrium Green's functions and density functional theory. For each metal, the properties of the molecular junction are considered…
Standard approximations for the exchange-correlation (XC) functional in Kohn-Sham density functional theory (KS-DFT) typically lead to unacceptably large errors when applied to strongly-correlated electronic systems. Partition-DFT (PDFT) is…