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The theoretical understanding of emergent phenomena in quantum materials is one of the greatest challenges in condensed matter physics. In contrast to simple materials such as noble metals and semiconductors, macroscopic properties of…
A structural model of hydrogenated amorphous silicon containing an isolated dangling bond is used to investigate the effects of electron interactions on the electronic level splittings, localization of charge and spin, and fluctuations in…
Optical excitations in hexagonal nanonetwork materials, for example, Boron-Nitride (BN) sheets and nanotubes, are investigated theoretically. The bonding of BN systems is positively polarized at the B site, and is negatively polarized at…
There is an increasing interest in the study of metamaterials and periodic materials across disciplines. These are anisotropic and their properties present directionality. For example, the wave speed depends on the propagation direction.…
We numerically study the structure of the interactions occurring in three-dimensional systems of hard spheres at jamming, focusing on the large-scale behavior. Given the fundamental role they play in the configuration of jammed packings, we…
We investigate systems of identical bosons with the focus on two-body correlations and attractive finite-range potentials. We use a hyperspherical adiabatic method and apply a Faddeev type of decomposition of the wave function. We discuss…
The first- and second-order correlation functions of trapped, interacting Bose-Einstein condensates are investigated numerically on a many-body level from first principles. Correlations in real space and momentum space are treated. The…
In this work, the author developed a multiple scattering model for heterogeneous elastic continua with strong property fluctuation and obtained the exact solution to the dispersion equation derived from the Dyson equation under the…
We study numerically the influence of density and strain rate on the diffusion and mobility of a single tagged particle in a sheared colloidal suspension. We determine independently the time-dependent velocity autocorrelation functions and,…
The diffusive transport of biased Brownian particles in a two-dimensional symmetric channel is investigated numerically considering both the no-flow and the reflection boundary conditions at the channel boundaries. Here, the geometrical…
In this paper I give a detailed account of an ab initio methodology for describing strong electronic correlations in nanoscale devices hosting transition metal atoms with open $d$- or $f$-shells. The method combines Kohn-Sham Density…
Recent results on the optical properties of mono- and few-layers of semiconducting transition metal dichalcogenides are reviewed. Experimental observations are presented and discussed in the frame of existing models, highlighting the limits…
We propose a novel approach to model amorphous materials using a first principles density functional method while simultaneously enforcing agreement with selected experimental data. We illustrate our method with applications to amorphous…
Complexity in materials often arises from competing interactions at the atomic length scale. One such example are the strongly correlated heavy-fermion materials where the competition between Kondo screening and antiferromagnetic ordering…
A reliable first-principles description of singlet diradical character is essential for predicting nonlinear optical and magnetic properties of molecules. Since diradical and closed-shell electronic structures differ in their distribution…
Polaritons in strongly anisotropic thin layers have recently captured the attention in nanophotonics because of their directional propagation at the nanoscale, which offers unique possibilities for nanooptical applications. However,…
We theoretically describe how fast electrons couple to polaritonic modes in uniaxial materials by analyzing the electron energy loss (EEL) spectra. We show that in the case of an uniaxial medium with hyperbolic dispersion, bulk and surface…
In the first-principles bulk-layer model the superlattice structure and polarization are determined by first-principles computation of the bulk responses of the constituents to the electrical and mechanical boundary conditions in an…
Two-dimensional materials can be crafted with structural precision approaching the atomic scale, enabling quantum defects-by-design. These defects are frequently described as artificial atoms and are emerging optically-addressable spin…
We investigate the effective properties (conductivity, diffusivity and elastic moduli) of model random composite media derived from Gaussian random fields and overlapping hollow spheres. The morphologies generated in the models exhibit low…