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Materials that change their shape in response to external stimuli opens up new prospects for efficient and versatile design and shaping of three-dimensional objects. Here, we present a novel class of micro-structures exhibiting an…

We present and discuss some ideas concerning an ``average-pair-density functional theory'', in which the ground-state energy of a many-electron system is rewritten as a functional of the spherically and system-averaged pair density. These…

Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…

We calculate the transverse effective charges of zincblende compound semiconductors using Harrison's tight-binding model to describe the electronic structure. Our results, which are essentially exact within the model, are found to be in…

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…

The modulation and engineering of the free-electron wave function bring new ingredients to the electron-matter interaction. We study the dynamics of a free-electron passing by a two-level system fully quantum mechanically and emphasize the…

A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…

Exchange couplings are fundamental to our understanding of many physical phenomena in condensed matter physics and material science. Model systems provide a controlled environment to investigate such phenomena, effectively. In this study,…

Ultra-precision machining of metals, the breaking of nanowires under tensile stress and fracture of nanoscale materials are examples of technologically important processes which are both extremely difficult and costly to investigate…

The dynamics in quantum magnets can often be described by effective models with bosonic excitations obeying a hard-core constraint. Such models can be systematically derived by renormalization schemes such as continuous unitary…

We present a theoretical and computational framework based on fractional calculus for the analysis of the nonlocal static response of cylindrical shell panels. The differ-integral nature of fractional derivatives allows an efficient and…

Topological insulators have emerged as a major topic of condensed matter physics research with several novel applications proposed. Although there are now a number of established experimental examples of materials in this class, all of them…

We provide a comprehensive analysis of the prominent tight-binding (TB) models for transition metal dichalcogenides (TMDs) available in the literature. We inspect the construction of these TB models, discuss their parameterization used and…

In all theoretical treatments of electron transport through single molecules between two metal electrodes, a clear distinction has to be made between a coherent transport regime with a strong coupling throughout the junction and a Coulomb…

Electron localization is the tendency of an electron in a many-body system to exclude other electrons from its vicinity. Using a new natural measure of localization based on the exact manyelectron wavefunction, we find that localization can…

In this work, transferable empirical tight binding parameters of strained group IV and III-V semiconductors are generated from ab-initio calculations. The empirical tight binding parameters show good transferability when applied to strained…

We study the dependence of the electronic structure of iron pnictides on the angle formed by the arsenic-iron bonds. Within a Slater-Koster tight binding model which captures the correct symmetry properties of the bands, we show that the…

Core-electron x-ray photoelectron spectroscopy is a powerful technique for studying the electronic structure and chemical composition of molecules, solids and surfaces. However, the interpretation of measured spectra and the assignment of…

We present a computationally efficient transferable single-band tight-binding model (SBTB) for spin polarized transport in heterostructures with an effort to capture the band structure effects. As an example, we apply it to study transport…

One-dimensional tight-binding lattice, single site of which possesses harmonically vibrating level is studied. The states of non-interacting electrons incident with fixed energy from infinity are considered. It is shown that at definite…