Related papers: First-principles modelling of molecular single-ele…
We present a novel approach to calculate the effective exchange interaction parameters based on the realistic electronic structure of correlated magnetic crystals in local approach with the frequency dependent self energy. The analog of…
A novel Gaussian-Sinc mixed basis set for the calculation of the one-electron electronic structure within a uniform magnetic field in three dimensions is presented. The one-electron system is used to demonstrate the utility of this new…
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…
With the help of a multi-configurational Green's function approach we simulate single-electron Coulomb charging effects in gated ultimately scaled nanostructures which are beyond the scope of a selfconsistent mean-field description. From…
We study the thermoelectric transport of a small metallic island weakly coupled to two electrodes by tunnel junctions. In the Coulomb blockade regime, in the case when the ground state of the system corresponds to an even number of…
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…
For a given many-electron molecule, it is possible to define a corresponding one-electron Schr\"odinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single-…
The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…
We report transport measurements on a semiconductor quantum dot with a small number of confined electrons. In the Coulomb blockade regime, conduction is dominated by cotunneling processes. These can be either elastic or inelastic, depending…
A many-body theory of molecular junction transport based on nonequilibrium Green's functions is developed, which treats coherent quantum effects and Coulomb interactions on an equal footing. The central quantity of the many-body theory is…
We study the charge profile of a C60-FET (field effect transistor) as used in the experiments of Schoen, Kloc and Batlogg. Using a tight-binding model, we calculate the charge profile treating the Coulomb interaction in a mean-field…
Atomic effective one-electron potentials in a compact analytic form in terms of a few Gaussian charge distributions are developed, for Hydrogen through Nobelium, for starting molecular electronic structure calculations by a simple…
Single-molecule transistors provide a unique experimental tool to investigate the coupling between charge transport and the molecular degrees of freedom in individual molecules. One interesting class of molecules for such experiments are…
We explore electron transport through a quantum dot coupled to the source and drain charge reservoirs We trace the transition from the Coulomb blockade regime to Kondo regime in the electron transport through the dot occuring when we…
We present an automated protocol for tuning single-electron transistors (SETs) and single-hole transistors (SHTs) to operate as high-sensitivity DC charge sensors. The protocol initializes a previously unmeasured device after cooldown,…
The electronic structure of small Hubbard molecules coupled between two non-interacting semi-infinite leads is studied in the low bias-voltage limit. To calculate the finite-temperature Green's function of the system, each lead is simulated…
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…
The one-electron Li-containing Coulomb systems of atomic type $(li, e)$ and molecular type $(li, li, e)$, $(li, \alpha, e)$ and $(li, p, e)$ are studied in the presence of a strong magnetic field $B \leq 10^{7}$ a.u. in the non-relativistic…
We propose a remarkably simple electronic refrigerator based on the Coulomb barrier for single-electron tunneling. A fully normal single-electron transistor is voltage $V$ biased at a gate position such that tunneling through one of the…
We present numerical results on electron tunneling in a single-electron box at low temperature. The effective action of this device is equivalent to the Hamiltonian of a classical XY spin chain with long ranged interactions. Using an…