Related papers: Modeling the electronic structure of organic mater…
Correlated electron systems are among the centerpieces of modern condensed matter sciences, where many interesting physical phenomena, such as metal-insulator transition and high-Tc superconductivity appear. Recent efforts have been focused…
Recently there has been an increase in demand for soft and biocompatible electronic devices capable of withstanding large stretch. Ionically conductive polymers present a promising class of soft materials for these emerging applications due…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
The density of states (DOS) is a spectral property of crystalline materials, which provides fundamental insights into various characteristics of the materials. While previous works mainly focus on obtaining high-quality representations of…
We introduce a number of techniques in quantitative convergent-beam electron diffraction under development by our group and discuss the basis for measuring interatomic electrostatic potentials (and therefore also electron densities),…
A review of the present state of investigations of the pseudospin-electron model (PEM), which is used in the theory of strongly correlated electron systems, is given. The model is used to describe the systems with the locally anharmonic…
Recent experiments have revealed ultrastrong coupling between light and matter as a promising avenue for modifying material properties, such as electrical transport, chemical reaction rates, and even superconductivity. Here, we explore…
We identify an intriguing feature of the electron-vibrational dynamics of molecular systems via a computational examination of \emph{trans}-polyacetylene oligomers. Here, via the vibronic interactions, the decay of an electron in the…
The ability to manipulate plasmons is driving new developments in electronics, optics, sensing, energy, and medicine. Despite the massive momentum of experimental research in this direction, a predictive quantum-mechanical framework for…
Phase transformations induced by short optical pulses are mainstream in studies on the dynamics of cooperative electronic states. We present a semi-phenomenological modeling of spacio-temporal effects expected when optical excitons are…
We develop an analytical method for the processing of electron spin resonance (ESR) spectra. The goal is to obtain the distributions of trapped carriers over both their degree of localization and their binding energy in semiconductor…
Doping of semiconductors by impurity atoms enabled their widespread technological application in micro and opto-electronics. For colloidal semiconductor nanocrystals, an emerging family of materials where size, composition and shape-control…
Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…
The use of eco-friendly materials for the environment has been addressed as a critical issue in the development of systems for renewable energy applications. In this regard, the investigation of organic photovoltaic (OPV) molecules for the…
Carrier doping by the electric field effect has emerged recently as an ideal route for monitoring many-body physics in two-dimensional (2D) materials where the Fermi level is tuned in a way that -- indirectly -- the strength of the…
We compute the electronic structure of two-dimensional (2D) materials decorated with self-assembled organic monolayers using density functional theory. We find that 2D materials are strongly impacted by near-field electrostatic effects…
The choice that a solid system "makes" when adopting a crystal structure (stable or metastable) is ultimately governed by the interactions between electrons forming chemical bonds. By analyzing 6 prototypical binary transition-metal…
Nonlinear effects are omnipresent in thin films of ion conducting materials showing up as a significant increase of the conductivity. For a disordered hopping model general physical mechanisms are identified giving rise to the occurrence of…
Electrons in atoms and molecules are versatile physical systems covering a vast range of light-matter interactions, enabling the physics of Rydberg states, photon-photon bound states, simulation of condensed matter Hamiltonians, and quantum…
Selected problems of fundamental importance for spintronics and spin-polarized transport are reviewed, some of them with a special emphasis on their applications in quantum computing and coherent control of quantum dynamics. The role of the…