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This chapter reviews the different methodological aspects of the ab ini-tio modeling of dislocations. Such simulations are now frequently used to study the dislocation core, i.e. the region in the immediate vicinity of the line defect where…
Based on detailed 2D and 3D numerical radiation-hydrodynamics (RHD) simulations of time-dependent compressible convection, we have studied the dynamics and thermal structure of the convective surface layers of a prototypical late-type…
The microscopic knowledge of the structural, energetic, and electronic properties of scandium fluoride is still incomplete, despite the relevance of this material as an intermediate for the manufacturing of Al-Sc alloys. In a work based on…
A coarse-grained simulation method to predict NMR spectra of ions diffusing in porous carbons is proposed. The coarse-grained model uses input from molecular dynamics simulations such as the free-energy profile for ionic adsorption, and…
Non-equilibrium dynamics in non-Hermitian systems has attracted significant interest, particularly due to the skin effect and its associated anomalous phenomena. Previous studies have primarily focused on initial states with a definite…
Particle-based simulations are performed to study the post-relaxation dynamics of functionalized (patchy) colloids adsorbed on an attractive substrate. Kinetically arrested structures that depend on the number of adsorbed particles and the…
Discovery of material properties at extremes, which are essential for high energy density physics development, requires the most advanced experimental facilities, theories, and computations. Nowadays it is possible to model properties of…
Nucleation is very common physical phenomena that occur at the microscopic scale. However, due to the presence of nucleation barriers, the time scale of nucleation is usually much longer than that of microscopic particle dynamics. These…
Understanding the interfacial properties of aerosol particles is important for science and medicine, crucial for air quality, human health, and environmental chemistry. Qian et al. presented vibrational sum frequency scattering (SFS)…
Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC). Our approach consists of constructing a set of smart…
We developed the models and algorithms to describe two main artefacts of AFM: (i) broadening effect and (ii) decreased heights of profiles for individual objects adsorbed on a hard substrate. It was shown how to measure elastic properties…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
The diffusion and low vibrational motions of adsorbates on surfaces can be well described by a purely stochastic model, the so-called interacting single adsorbate model, for low-moderate coverages (\theta \lesssim 0.12). Within this model,…
Radiative transfer plays a major role in the process of star formation. Many simulations of gravitational collapse of a cold gas cloud followed by the formation of a protostellar core use a grey treatment of radiative transfer coupled to…
Actinides are of great interest in astrophysics and technology applications since they can fission. However, the microscopic calculation of their statistical properties in the presence of correlations poses a major theoretical challenge.…
In this paper we present the results of a large-scale numerical investigation of structural properties of a model of cell membrane, simulated as a bilayer of flexible molecules in vacuum. The study was performed by carrying out extensive…
We have made self-consistent models of the density and temperature profiles of the gas and dust surrounding embedded luminous objects using a detailed radiative transfer model together with observations of the spectral energy distribution…
A unified Smoothed Particle Hydrodynamics (SPH) framework is proposed to simulate interaction dynamics involving thin shells modeled by a reduced-dimensional, single-layer particle discretization, as opposed to full-dimensional SPH solids.…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
Face recognition (FR) systems are fast becoming ubiquitous. However, differential performance among certain demographics was identified in several widely used FR models. The skin tone of the subject is an important factor in addressing the…