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We investigate the influence of particle diffusion in the two-dimension contact process (CP) with a competitive dynamics in bipartite sublattices, proposed in [Phys. Rev. E 84, 011125 (2011)]. The particle creation depends on its first and…
We review the application of lattice QCD techniques, most notably the Hybrid Monte-Carlo (HMC) simulations, to first-principle study of tight-binding models of crystalline solids with strong inter-electron interactions. After providing a…
Nobel metals that are deposited on a polymer surface exhibit surface diffusion and diffusion into the bulk. At the same time the metal atoms tend to form clusters because their cohesive energy is about two orders of magnitude higher than…
We present a theoretical study of the interaction of vacancies with a tilt grain boundary in aluminum based on the density functional theory. The grain boundary volume expansion and vacancy induced contraction are calculated and compared…
We studied self-diffusion of small 2D Ni islands (consisting of up to 10 atoms) on Ni (111) surface using a self-learning kinetic Monte Carlo (SLKMC-II) method with an improved pattern-recognition scheme that allows inclusion of both fcc…
Silicon dangling bonds (DBs) on an adsorbate-covered Si(100) surface can be created in a scanning tunneling microscope (STM) with high precision required for a number of applications. However, vacancies containing DBs can diffuse,…
In molecular simulations, efficient methods for investigating equilibration and slow relaxation in dense systems are crucial yet challenging. This study focuses on the diffusional characteristics of monodisperse hard disk systems at…
The osmotic equation of state for the athermal bond fluctuation model on the simple cubic lattice is obtained from extensive Monte Carlo simulations. For short macromolecules (chain length N=20) we study the influence of various choices for…
We simulate the sintering of particle aggregates due to surface diffusion. As a method we use Kinetic Monte-Carlo simulations in which elasticity can explicitly be taken into account. Therefore it is possible to investigate the shape…
We developed an algorithm to find and characterize gravitationally lensed galaxies (arcs) to perform a comparison of the observed and simulated arc abundance. Observations are from the Cluster Lensing And Supernova survey with Hubble…
The molecular dynamics and Monte Carlo studies of the thermal stability of C20, C36, and C60 fullerenes and the methane molecule are reported. It has been shown that the heat transfer between the atomic cluster and the external heat…
One of the most significant drawbacks of the all-electron ab initio diffusion Monte Carlo (DMC) is that its computational cost drastically increases with the atomic number ($Z$), which typically scales with $Z^{\sim 6}$. In this study, we…
We study active galactic nucleus (AGN) feedback in nearby (z<0.35) galaxy clusters from the Planck Sunyaev-Zeldovich (SZ) sample using Chandra observations. This nearly unbiased mass-selected sample includes both relaxed and disturbed…
Experimental results show significant difference between neutrons and ions irradiation of alloys, while the underlying reasons remain unclear. Herein, we performed object kinetic Monte Carlo (OKMC) simulations on void evolution in Fe-Cr…
Using Monte Carlo simulations and a mean-field theory, we study domain growth in a driven lattice gas. Mediated by a single vacancy, two species of particles (``charges'') unmix, so that a disordered initial configuration develops…
Liquid Argon Time Projection Chamber (LArTPC) detectors observe ionization electrons to measure charged particle trajectories and energy. In a LArTPC, the long time ($\sim$ms) between when the ionization is produced and when it is collected…
We numerically investigate the long-time behavior of the density-density auto-correlation function in driven lattice gases with particle exclusion and periodic boundary conditions in one, two, and three dimensions using precise Monte Carlo…
A generic lattice model for systems containing particles interacting with short-range attraction long-range repulsion (SALR) potential that can be solved exactly in one dimension is introduced. We assume attraction J_1 between the first…
With the developed "extended Monte Calro" (EMC) algorithm, we have studied the depinning transition in Ising-type lattice models by extensive numerical simulations, taking the random-field Ising model with a driving field and the driven…
Designing the shape of silicon nanoparticles has been shown to be an effective approach to increasing overlap between electric and magnetic dipole resonances thereby achieving directional scattering and decrease of reflection. Variations of…