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We introduce mesoscopic and macroscopic model equations of chemotaxis with anomalous subdiffusion for modelling chemically directed transport of biological organisms in changing chemical environments with diffusion hindered by traps or…
While kinetic Monte Carlo simulations can provide long-time simulations of the dynamics of physical and chemical systems, it is not yet possible in general to identify the inverse Monte Carlo attempt frequency with a physical timescale.…
A coarsened model for a binary system with limited miscibility of components is proposed; the system is described in terms of structural states in small parts of the material. The material is assumed to have two alternative types of…
We summarize semiclassical modeling methods, including drift-diffusion, kinetic transport equation and Monte Carlo simulation approaches, utilized in studies of spin dynamics and transport in semiconductor structures. As a review of the…
In order to find the equilibrium geometries of molecules and solids and to perform ab initio molecular dynamics, it is necessary to calculate the forces on the nuclei. We present a correlated sampling method to efficiently calculate…
We introduce a mesocopic modeling approach for active systems. The continuum model allows to consider microscopic details as well as emerging macroscopic behavior and can be considered as a minimal continuum model to describe generic…
We report a kinetic Monte Carlo modeling study of nanocrystal layer sintering. Features that are of interest for the dynamics of the layer as a whole, especially the morphology of the evolving structure, are considered. It is found that the…
Point defects are of interest for many applications, from quantum sensing to modifying bulk properties of materials. Because of their localized orbitals, the electronic states are often strongly correlated, which has led to a proliferation…
Recent applications of Quantum Monte Carlo (QMC) technique to Fe-based superconductors opened a way to directly verify the applicability of the itinerant scenario for these systems. Fe-based superconductors undergo various instabilities…
Molecular motors interacting with cytoskeletal filaments undergo peculiar random walks consisting of alternating sequences of directed movements along the filaments and diffusive motion in the surrounding solution. An ensemble of motors is…
Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale…
In this letter, we apply the mixed-bond spin-1 Ising model to the study of the magnetic properties of Fe-Mn alloys in the $\alpha$ phase by employing the effective field theory (EFT). Here, we suggest a new approach to the ferromagnetic…
We derive an Ising Hamiltonian for kinetic simulations involving interstitial and vacancy defects in binary alloys. Our model, which we term `ABVI', incorporates solute transport by both interstitial defects and vacancies into a…
Chemical segregation and structural transitions at interfaces are important nanoscale phenomena, making them natural targets for atomistic modeling, yet interatomic potentials must be fit to secondary physical properties. To isolate the…
We performed Monte Carlo simulations in a bilayer system composed by two thin films, one ferromagnetic (FM) and the other antiferromagnetic (AFM). Two lattice structures for the films were considered: simple cubic (sc) and a body center…
Pixel-space full spectrum fitting exploiting non-linear $\chi^2$ minimization became a \emph{de facto} standard way of deriving internal kinematics from absorption line spectra of galaxies and star clusters. However, reliable estimation of…
Can the different causes for disruption of intracellular transport be traced from the trajectories of the molecular motors on the cytoskeletal filaments? We will attempt to answer this important question in a Monte Carlo model of…
Growth of nanoclusters and nanopillars is considered in a model of surface deposition of building blocks (atoms) diffusionally transported from solution to the forming surface structure. Processes of surface restructuring are also accounted…
Electronic, magnetic, and transport properties of the antiferromagnetic (AFM) CuMnAs alloy with tetragonal structure, promising for the AFM spintronics, are studied from first principles using the Vienna ab-initio simulation package. We…
In this paper we introduce and discuss numerical schemes for the approximation of kinetic equations for flocking behavior with phase transitions that incorporate uncertain quantities. This class of schemes here considered make use of a…