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The increased time- and length-scale of classical molecular dynamics simulations have led to raw data flows surpassing storage capacities, necessitating on-the-fly integration of structural analysis algorithms. As a result, algorithms must…
It is shown that the equation of state of nuclear matter can be determined within the mean-field theory of $\sigma \omega$ model provided only that the nucleon effective mass curve is given. We use a family of the possible nucleon effective…
The quark mean field model, which describes the nucleon using the constituent quark model, is applied to investigate the properties of finite nuclei. The couplings of the scalar and vector mesons with quarks are made density dependent…
Crystal growth and crystal coalescence processes in supercooled systems strongly depend on the concentration of crystallization centers. We perform atomistic dynamics simulations of the crystallization process in the ultrathin metallic film…
With the increased availability of high intensity time-of-flight neutron and synchrotron X-ray scattering sources that can access wide ranges of momentum transfer, the pair distribution function method has become a standard analysis…
Stellar models are calculated in the approximation of a uniform density distribution. Variational method was used for determination of the boundary of a stability loss, for stellar masses in the range from 2 up to $10^5$ $M_{\odot}$. The…
Photo-ionization induced ultrafast electron dynamics is considered as a precursor to the slower nuclear dynamics associated with molecular dissociation. Here, using ab initio multielectron wave-packet propagation method, we study the…
A simple numerical model which calculates the kinetics of crystallization involving randomly distributed nucleation and isotropic growth is presented. The model can be applied to different thermal histories and no restrictions are imposed…
The net charge of solvated entities, ranging from polyelectrolytes and biomolecules to charged nanoparticles and membranes, depends on the local dissociation equilibrium of individual ionizable groups. Incorporation of this phenomenon,…
We propose a model for Quantum Chromodynamics, obtained by ignoring the angular dependence of the gluon fields, which could qualitatively describe systems containing one heavy quark. This leads to a two dimensional gauge theory which has…
A new improved quark mass density-dependent model including u, d quarks, $\sigma$ mesons, $\omega$ mesons and $\rho$ mesons is presented. Employing this model, the properties of nuclear matter, neutron matter and neutron star are studied.…
We introduce and evaluate a set of feature vector representations of crystal structures for machine learning (ML) models of formation energies of solids. ML models of atomization energies of organic molecules have been successful using a…
We consider a system made up of N electrons interacting with a neutralizing positive background within a cubic box of volume V. After dividing the box into N (or N/2) cubic cells for the polarized (unpolarized) case, we average the creation…
How, in principle, could one solve the atomic structure of a quasicrystal, modeled as a random tiling decorated by atoms, and what techniques are available to do it? One path is to solve the phase problem first, obtaining the density in a…
Most atomic nuclei exhibit ellipsoidal shapes characterized by quadrupole deformation $\beta_2$ and triaxiality $\gamma$, and sometimes even a pear-like octupole deformation $\beta_3$. The STAR experiment introduced a new…
Describing the deviation of a real structure from a hypothetical higher-symmetry ideal can be a powerful tool to understand and interpret phase transitions. Here we introduce a simple yet effective metric that quantifies the degree of unit…
Atomic scale simulations are a key element of modern science in that they allow to understand, and even predict, complex physical or chemical phenomena on the basis of the fundamental laws of nature. Among the different existing atomic…
Modeling nanoscale devices quantum mechanically is a computationally challenging problem where new methods to solve the underlying equations are in a dire need. In this paper, we present an approach to calculate the charge density in…
Electron charge density distribution of materials is one of the key quantities in computational materials science as theoretically it determines the ground state energy and practically it is used in many materials analyses. However, the…
Computed tomography (CT) can capture volumes large enough to measure a statistically meaningful number of micron-sized particles with a sufficiently good resolution to allow for the analysis of individual particles. However, the development…