Related papers: DFT-based calculation of Coulomb blockade in molec…
We present a method which uses density functional theory (DFT) to treat transport through a single molecule connected to two conducting leads for the weak and intermediate coupling. This case is not accessible to standard non-equilibrium…
We calculate the non-linear tunneling current through a molecule with two electron-accepting orbitals which interact with an intramolecular vibration. We investigate the interplay between Coulomb blockade and non-equilibrium…
Based on density functional theory (DFT), we have developed algorithms and a program code to investigate the electron transport characteristics for a variety of nanometer scaled devices in the presence of an external bias voltage. We…
We consider an interacting quantum dot working as a coherent source of single electrons. The dot is tunnel coupled to a reservoir and capacitively coupled to a gate terminal with an applied ac potential. At low frequencies, this is the…
We study non-equilibrium electron transport through a quantum dot coupled to metallic leads. We use an alternative equation of motion approach in which we calculate the retarded Green function of the impurity by differentiating Green…
A detailed investigation of the non-equilibrium steady-state electric and thermoelectric transport properties of a quantum dot coupled to the normal metallic and s-wave superconducting reservoirs (N-QD-S) are provided within the Coulomb…
A theory of tunneling through a quantum dot is presented which enables us to study combined effects of Coulomb blockade and discrete energy spectrum of the dot. The expression of tunneling current is derived from the Keldysh Green's…
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…
We present quantum electron transport theory that incorporates dynamical effects of motion of atoms on electrode-molecule interfaces in the calculations of the electric current. The theory is based on non-equilibrium Green's functions. We…
Transport properties of molecular junctions are notoriously expensive to calculate with ab initio methods, primarily due to the semi-infinite electrodes. This has led to the introduction of different approximation schemes for the…
We investigate the influence of the Coulomb interaction on the adiabatic pumping current through quantum dots. Using nonequilibrium Green's functions techniques, we derive a general expression for the current based on the instantaneous…
Non-equilibrium Green's function theory for non-adiabatic effects in quantum transport [Kershaw and Kosov, J.Chem. Phys. 2017, 147, 224109 and J. Chem. Phys. 2018, 149, 044121] is extended to the case of interacting electrons. We consider a…
We present a novel implementation of the first-principles approach to molecular charge transport using the non-equilibrium Green's function formalism in combination with the ADF/BAND periodic band-structure DFT code, together with results…
In all theoretical treatments of electron transport through single molecules between two metal electrodes, a clear distinction has to be made between a coherent transport regime with a strong coupling throughout the junction and a Coulomb…
The standard formulation of tunneling transport rests on an open-boundary modeling. There, conserving approximations to nonequilibrium Green function or quantum-statistical mechanics provide consistent but computational costly approaches;…
The electrical conductance, thermal conductance, thermal power and figure of merit (ZT) of semiconductor quantum dots (QDs) embedded into an insulator matrix connected with metallic electrodes are theoretically investigated in the Coulomb…
Experimental measurements of electron transport properties of molecular junctions are often performed in solvents. Solvent-molecule coupling and physical properties of the solvent can be used as the external stimulus to control electric…
We theoretically study the nonequilibrium thermoelectric transport properties of a strongly-correlated molecule (or quantum dot) embedded in a tunnel junction. Assuming that the coupling of the molecule to the contacts is asymmetric, we…
By means of the non-equilibrium Green function and equation of motion method, the electronic transport is theoretically studied through a parallel-coupled double quantum dots(DQD) in the presence of the on-dot Coulomb correlation, with an…
We present recent advances in Density Functional Theory (DFT) for applications to the field of quantum transport, with particular emphasis on transport through strongly correlated systems. We review the foundations of the popular…