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We compute the electronic band structure and optical properties of boron arsenide using the relativistic quasiparticle self-consistent $GW$ approach, including electron-hole interactions through solution of the Bethe-Salpeter equation. We…
The efficiency of optical trapping is determined by the atomic dynamic dipole polarizability, whose real and imaginary parts are associated with the potential energy and photon-scattering rate respectively. In this article we develop a…
Lead (Pb) halide perovskites have achieved great success in recent years due to their excellent optoelectronic properties, which is largely attributed to the lone-pair s orbital-derived antibonding states at the valence band edge. Guided by…
The first part of this article centers on the fact that key features of the dynamical response of weakly-correlated materials (the alkalis, Al), have been found experimentally to differ qualitatively from simple-model behavior. In the…
In the past decade, photoemission orbital tomography (POT) has evolved into a powerful tool to investigate the electronic structure of organic molecules adsorbed on (metallic) surfaces. By measuring the angular distribution of…
The objective of this work is the development of a novel finite element formulation describing the contact interaction of slender beams in complex 3D configurations involving arbitrary beam-to-beam orientations. It is shown in a…
We present the molecular hyperdynamics algorithm and its implementation to the nonorthogonal tight-binding model NTBM and the corresponding software. Due to its multiscale structure, the proposed approach provides the long time scale…
Tailoring the functional properties of advanced organic/inorganic heterogeonous devices to their intended technological applications requires knowledge and control of the microscopic structure inside the device. Atomistic quantum mechanical…
We present a new method to calculate optical properties of strongly correlated systems. It is based on dynamical mean field theory and it uses as an input realistic electronic structure obtained by local density functional calculations.…
As a second part of a previous paper, here the calculated electronic band structure of ideal Pt(100) and Pt(110) surfaces, studied using density functional theory and the empirical tight-binding method, is presented. A detailed discussion…
Optical coherence tomography (OCT) is a widely used imaging technique in the micrometer regime, which gained accelerating interest in medical imaging in the last twenty years. In up-to-date OCT literature [5,6] certain simplifying…
Atomic quantum gases in optical lattices serve as a versatile testbed for important concepts of modern condensed-matter physics. The availability of methods to characterize strongly correlated phases is crucial for the study of these…
The electronic energy band structure of strained and unstrained Si, Ge and SiGe alloys is examined in this work using thirty-level k.p analysis. The energy bands are at first obtained with ab initio calculations based on the…
We study the two-body problem of the ultracold fermionic alkaline-earth (like) atoms in the electronic $^1$S$_0$ state ($g$-state) and $^3$P$_0$ state ($e$-state), which are confined in a quasi-one-dimensional (quasi-1D) tube. In addition,…
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…
In this paper we study theoretically the process of electron capture between one-optical-electron atoms (e.g. hydrogenlike or alkali atoms) and ions at low-to-medium impact velocities ($v/v_e \approx 1$) working on a modification of an…
With the development of terahertz time-domain spectroscopy, methods have been proposed to precisely estimate the thickness, refractive index, and attenuation coefficient of a sample. In this article, we propose a new method to compute these…
Understanding how to optimize electronic band structures for thermoelectrics is a topic of long-standing interest in the community. Prior models have been limited to simplified bands and/or scattering models. In this study, we apply more…
We theoretically analyze the response properties of ultracold bosons in optical lattices to the static variation of the trapping potential. We show that, upon an increase of such potential (trap squeezing), the density variations in a…
The optimized effective potential (OEP) approach has so far mainly been used in benchmark studies and for the evaluation of band gaps. In this work, we extend the application of the OEP by determining the analytical ionic forces within the…