Related papers: DFT-based calculation of Coulomb blockade in molec…
Quantum transport properties through single polycyclic hydrocarbon molecules attached to two metallic electrodes are studied by the use of Green's function technique. A parametric approach based on the tight-binding model is introduced to…
For molecules weakly coupled to leads the exact linear Kohn-Sham (KS) conductance can be orders of magnitude larger than the true linear conductance due to the lack of dynamical exchange-correlation (xc) corrections. In this work we show…
We consider resonant transport through a molecular quantum dot coupled to a local vibration mode. Applying the non-equilibrium Green function technique in the polaron representation, we develop a non-perturbative scheme to calculate the…
We report the observation of Coulomb blockade in a quantum dot contacted by two quantum point contacts each with a single fully-transmitting mode, a system previously thought to be well described without invoking Coulomb interactions. At…
We study the Coulomb blockade of tunneling through a double quantum dot. The temperature dependence of the linear conductance is strongly affected by the inter-dot tunneling. As the tunneling grows, a crossover from temperature-independent…
We study the transport through a quantum dot coupled to two leads by single-mode point contacts. The linear conductance is calculated analytically as a function of a gate voltage and temperature T in the case when transmission coefficients…
The transport properties of a conduction junction model characterized by two mutually coupled channels that strongly differ in their couplings to the leads are investigated. Models of this type describe molecular redox junctions (where a…
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…
The continuous scaling of metal-oxide-semiconductor field-effect transistors (MOSFETs) has led to device geometries where charged carriers are increasingly confined to ever smaller channel cross sections. This development is associated with…
We study the transport through a molecular junction exhibiting interference effects. We show that these effects can still be observed in the presence of molecular vibrations if Coulomb repulsion is taken into account. In the Kondo regime,…
The Coulomb blockade in an open quantum dot connected to a bulk lead by a single mode point contact is studied numerically using the path-integral Monte Carlo method. The Coulomb oscillation of the average charge and capacitance of the dot…
Coulomb blockaded transport of topological superconducting nanowires provides an opportunity to probe the localization of states at both ends of the system in a two-terminal geometry. In addition, it provides a way for checking for subgap…
A pair of quantum dots, coupled through a point contact, can exhibit Coulomb blockade effects that reflect an oscillatory term in the dots' total energy whose value depends on whether the total number of electrons on the dots is even or…
Motivated by recent experiments, we have studied transport behavior of coupled quantum dot systems in the Coulomb blockade regime using the master (rate) equation approach. We explore how electron-electron interactions in a donor-acceptor…
Carbon-based nanostructures have unparalleled electronic properties. At the same time, using an allotrope of carbon as the contacts can yield better device control and reproducibility. In this work, we simulate a single-electron transistor…
We present an efficient implemention of a non-equilibrium Green function (NEGF) method for self-consistent calculations of electron transport and forces in nanostructured materials. The electronic structure is described at the level of…
Non-equilibrium transport through a quantum dot with one spin-split single-particle level is studied in the cotunneling regime at low temperatures. The Coulomb diamond can be subdivided into parts differing in at least one of two respects:…
A general theoretical formulation for the effect of a strong on-site Coulomb interaction on the time-dependent electron transport through a quantum dot under the influence of arbitrary time-varying bias voltages and/or external fields is…
Theoretical approaches of electronic transport in correlated molecules usually consider an extended molecule, which includes, in addition to the molecule itself, parts of electrodes. In the case where electron correlations remain confined…
We propose a scheme for calculation of linear optical response of current-carrying molecular junctions for the case when electronic tunneling through the junction is much faster than characteristic time of external laser field. We discuss…