Related papers: First-principles modelling of molecular single-ele…
We study the dissipation in a system consisting of a small metallic island coupled to a gate electrode and to a massive reservoir via single tunneling junction. The dissipation of energy is caused by a slowly oscillating gate voltage. We…
The role of energy exchange between a quantum system and its environment is investigated from the perspective of the Onsager conductance matrix. We consider the thermoelectric linear transport of an interacting quantum dot coupled to two…
We investigate the current-voltage (IV) characteristics of a model single-electron transistor where mechanical motion, subject to strong dissipation, of a small metallic grain is possible. The system is studied both by using Monte Carlo…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
For adjusting the charging state of a molecular metal complex in the context of a density functional theory description of coherent electron transport through single molecule junctions, we correct for self interaction effects by fixing the…
By first lithographically fabricating contact electrodes and then as last step growing carbon nanotubes with chemical vapour deposition across the ready-made chip, many potential contamination mechanisms for nanotube devices can be avoided.…
The Frenkel exciton Hamiltonian is at the heart of many simulations of excitation energy transfer in molecular aggregates. It separates the aggregate into Coulomb-coupled monomers. Here it is shown that the respective parameters, i.e.…
We study the full charge counting statistics of a charge pump based on a nearly open single electron transistor. The problem is mapped onto an exactly soluble problem of a g=1/2 non-equilibrium Luttinger liquid with an impurity. We obtain…
We study strong tunneling (i.e. transmission $h/e^2R_T \gg 1$) in the single-electron box with many transverse modes at zero temperature. We develop a new renormalization group method which includes all charge states and requires no initial…
We have carried out a preliminary design and simulation of a single-electron resistive switch based on a system of two linear, parallel, electrostatically-coupled molecules: one implementing a single-electron transistor and another serving…
An ab initio approach formulated under an entropy-inspired repartitioning of the electronic Hamiltonian is presented. This ansatz produces orbital eigenvalues each shifted by entropic contributions expressed as subsets of scaled pair…
We report benchmark results for one-dimensional (1D) atomic and molecular systems interacting via the Coulomb operator $|x|^{-1}$. Using various wavefunction-type approaches, such as Hartree-Fock theory, second- and third-order…
The current through ferromagnetic single-electron transistors (SET's) is considered. Using path integrals the linear response conductance is formulated as a function of the tunnel conductance vs. quantum conductance and the temperature vs.…
Controlling electron dynamics at optical clock rates is a fundamental challenge in lightwave-driven nanoelectronics. Here, we demonstrate ultrafast charge-state manipulation of individual selenium vacancies in monolayer and bilayer tungsten…
The empirical valence bond (EVB) method [J. Chem. Phys. 52, 1262 (1970)] has always embodied charge transfer processes. The mechanism of that behavior is examined here and recast for use as a new empirical potential energy surface for…
We study charge transport of a topological superconductor connected to different electromagnetic environments using a low-energy description where only the Majorana bound states in the superconductor are included. Extending earlier findings…
Access to magnetic excitation spectra of single atoms deposited on surfaces is nowadays possible by means of low-temperature inelastic scanning tunneling spectroscopy. We present a first-principles method for the calculation of inelastic…
We propose a local, O(N) molecular dynamics algorithm for the simulation of charged systems. The long ranged Coulomb potential is generated by a propagating electric field that obeys modified Maxwell equations. On coupling the…
We propose and demonstrate experimentally a novel design of single-electron quantum dots. The structure consists of a narrow band gap quantum well that can undergo a transition from the hole accumulation regime to the electron inversion…
We investigate the numerical behavior of the Eliashberg equations for phonon-mediated superconductivity, incorporating normal-state self-energy calculations within the consistent $GW_{0}$ approximation. We account for the full wavenumber…