Related papers: Current-Voltage Curves for Molecular Junctions Com…
The recovering procedure of the electron-phonon interaction (EPI) functions from the additional nonlinearities of the current-voltage curve ($I-V$ curve) of point contacts associated with an excess current is considered. The approach…
Theoretical calculations of core electron binding energies are important for aiding the interpretation of experimental core level photoelectron spectra. In previous work, the $\Delta$-Self-Consistent-Field ($\Delta$-SCF) method based on…
We investigate the origin of asymmetry in various measured current-voltage (I-V) characteristics of molecules with no inherent spatial asymmetry, with particular focus on a recent break junction measurement. We argue that such asymmetry…
We present a measurement-cost efficient implementation of Strongly-Contracted $N$-Electron Valence Perturbation Theory (SC-NEVPT2) for use on near-term quantum devices. At the heart of our algorithm we exploit the properties of adaptive…
We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite element bases. Our mesh generation scheme, in which structured…
Correlated ab-initio ground-state calculations, using relativistic energy-consistent pseudopotentials, are performed for six II-VI semiconductors. Valence ($ns,np$) correlations are evaluated using the coupled cluster approach with single…
This thesis investigates the mechanically controlled break junctions, with a particular emphasis on elucidating the behaviour of molecular currents at room temperature. The core of this experimental investigation involves a detailed…
We present a method for electronic structure calculations that retains all of the advantages of real space and addresses the inherent inefficiency of a regular grid, which has equal precision everywhere. The computations are carried out on…
We provide an alternative formulation of the exact calculation of the current-voltage characteristic of solar cells which have been modeled with a lumped parameters equivalent circuit with one or two diodes. Such models, for instance, are…
A novel approach is proposed, where energy filtered electrons, carrying both chemical identity and electrical information, serve as fine and flexible electrodes in direct electrical measurements. The method, termed 'chemically resolved…
We consider the form of the current-voltage curves generated when tunneling spectroscopy is used to measure the energies of individual electronic energy levels in nanometer-scale systems. We point out that the voltage positions of the…
Lattice constants and bulk moduli of eleven cubic III-V semiconductors are calculated using an ab initio scheme. Correlation contributions of the valence electrons, in particular, are determined using increments for localized bonds and for…
We calculate accurate potential energy curves for a ground-state He$^+$ ion interacting with a He atom in the lowest-energy metastable $^3\!S$ electronic state. We employ the full configuration interaction method, equivalent to exact…
We compute the current voltage characteristic of a chain of identical Josephson circuits characterized by a large ratio of Josephson to charging energy that are envisioned as the implementation of topologically protected qubits. We show…
Various properties of the general two-center two-electron integral over the explicitly correlated exponential function are analyzed for the potential use in high precision calculations for diatomic molecules. A compact one dimensional…
A new model for the electrical conductivity of dense plasmas with a mixture of ion species, containing no adjustable parameters, is presented. The model takes the temperature, mass density and relative abundances of the species as input. It…
Transition voltage spectroscopy (TVS) has recently been introduced as a spectroscopic tool for molecular junctions where it offers the possibility to probe molecular level energies at relatively low bias voltages. In this work we perform…
The coupling of the charge carriers passing through a molecule bridging two bulky conductors with local vibrational modes of the molecule, gives rise to distinct features in the electronic transport properties on one hand, and to…
Nonlinear electrical effects in superconducting S-c-S contacts, including the spectroscopy of electron-phonon interactions (EPI) in these systems, and the recovery of the EPI function from experimental data are discussed. The effect of a…
Asymmetric current--voltage ($I(V)$) curves, known as the diode or rectification effect, in one--dimensional electronic conductors can have their origin from scattering off a single asymmetric impurity in the system. We investigate this…