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The coherence of quantum dot qubits fabricated in semiconductors is often limited by charge noise from defects in gate dielectrics, which are material- and process-dependent. Characterizing these defects is an important step towards…
Using density functional molecular dynamics simulations we study the electronic properties of glassy g-GeS$_2$. We compute the electronic density of states, which compares very well with XPS measurements, as well as the partial EDOS and the…
We test local and semi-local density functionals for the electronic exchange for a variety of systems including atoms, molecules, and atomic chains. In particular, we focus on a recent universal extension of the Becke-Johnson exchange…
The acoustic excitations of the expanded metal solutions Li-NH$_3$ have been measured by inelastic X-ray scattering as a function of the electron density by changing the Li concentration. The dielectric functions of these model metals with…
The trend to fabricate electrical circuits on nanoscale dimensions has led to impressive progress in the field of molecular electronics in the last decade. A theoretical description of molecular contacts as the building blocks of future…
Understanding the electronic and phononic transport properties of junctions consisting of a scattering region such as a nanoscale matters or molecules connected to two or more electrodes is the central basis for future nano and molecular…
The measurement of alloying core-level binding energy (CLBE) shifts has been used to give a precise meaning to the fundamental concept of charge transfer. Here, ab-initio density-functional calculations for the intermetallic compound MgAu…
Thermoelectric energy conversion is perhaps the most promising of the potential applications of molecular electronics. Ultimately, it is desirable for this technology to operate at around room temperature, and it is therefore important to…
A variety of compounds, for example doped paraelectrics and polar metals, exhibit both ferroelectricity and correlated electronic phenomena such as low-density superconductivity and anomalous transport. Characterizing such properties is…
New features of molecular wires can be observed when they are irradiated by laser fields. These effects can be achieved by periodically oscillating fields but also by short laser pulses. The theoretical foundation used for these…
We present theoretical description of conduction electrons interacting with a domain wall in ferromagnetic metals. The description takes into account interaction between electrons. Within the semiclassical approximation we calculate the…
We introduce a functional of the local spectral electron density which can be used to to compute the total energy and the local spectral function of strongly-correlated materials. We illustrate the applicability of the method by using as an…
We analyze the effect of a gate on the conductance of molecules by separately evaluating the gate-induced polarization and the potential shift of the molecule relative to the leads. The calculations use ab initio density functional theory…
Photoelectron (PES) spectra from aluminum cluster anions (from 12 to 15 atoms) at various temperature regimes, were studied using ab-initio molecular dynamics simulations and experimentally. The calculated PES spectra, obtained via shifting…
Ultrafast laser excitation can induce fast increases of the electronic subsystem temperature. The subsequent electronic evolutions in terms of band structure and energy distribution can determine the change of several thermodynamic…
We provide theoretical and numerical tools to quantitatively study the impact of nonlocality arising from free electrons in metals on the optical properties of metallo-dielectric multilayers. Though effects due to nonlocality are in general…
Many 'interesting; correlated electron materials exhibit an unusual sensitivity of measured properties to external perturbations, and in particular to imperfections in the sample being measured. It is argued that in addition to its…
The book includes all main physical properties of d- and f-transition-metal systems and corresponding theoretical concepts. Especial attention is paid to the theory of magnetism and transport phenomena. Some examples of non-traditional…
The electroosmotic transfer (ratio of velocity of liquid to electric current density) and conductivity of disperse system were calculated as functions of volume fraction of disperse particles. The considered model of electric double layer…
Molecular electronics on silicon has distinct advantages over its metallic counterpart. We describe a theoretical formalism for transport through semiconductor-molecule heterostructures, combining a semi-empirical treatment of the bulk…