Related papers: Monte Carlo study of Si(111) homoepitaxy
The Hamiltonian Monte Carlo method generates samples by introducing a mechanical system that explores the target density. For distributions on manifolds it is not always simple to perform the mechanics as a result of the lack of global…
Monte Carlo simulations of hard-sphere (HS) crystal grown on a square patterned wall under gravity have been performed. While previous simulations were performed with step-wise controlled gravity, in the present simulations constant gravity…
The pyramid-to-dome transition in Ge$_{x}$Si$_{1-x}$ on Si(100) initiated by step bunching on pyramidal quantum dots is atomistically simulated using a novel multi-state lattice model incorporating effective surface reconstructions. Results…
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 develop a classical Monte Carlo algorithm based on a quasi-classical approximation for a pseudospin S=1 Hamiltonian in real space to construct a phase diagram of a model cuprate with a high Tc. A model description takes into account both…
We have performed Kinetic Monte Carlo simulation to study the effect of diffusion anisotropy and bonding anisotropy on island formation at different temperatures during the sub-monolayer film growth in Molecular Beam Epitaxy. We use simple…
The Diffusion Monte Carlo method with constant number of walkers, also called Stochastic Reconfiguration as well as Sequential Monte Carlo, is a widely used Monte Carlo methodology for computing the ground-state energy and wave function of…
As an introductory lecture to the workshop an overview is given over continuum models for homoepitaxial surface growth using partial differential equations (PDEs). Their {\em heuristic derivation} makes use of inherent symmetries in the…
Off-lattice Grand Canonical Monte Carlo simulations of the clean diamond (111) surface, based on the effective many-body Brenner potential, yield the $(2\times1)$ Pandey reconstruction in agreement with \emph{ab-initio} calculations and…
We study unstable epitaxy on singular surfaces using continuum equations with a prescribed slope-dependent surface current. We derive scaling relations for the late stage of growth, where power law coarsening of the mound morphology is…
The lattice gas model for adsorption of alkaline elements on W(112) surface is studied by Monte Carlo simulations. The model includes dipole--dipole interaction as well as long-range indirect interaction. The numerical results show that…
We present quantum Monte Carlo calculations for various reaction pathways of H$_2$ with Si(001), using large model clusters of the surface. We obtain reaction energies and energy barriers noticeably higher than those from approximate…
A high-fidelity kinetic Monte Carlo (KMC) simulation method (T. Treeratanaphitak, M. Pritzker, N. M. Abukhdeir, Electrochim. Acta 121 (2014) 407--414) using the semi-empirical multi-body embedded-atom method (EAM) potential has been…
The investigation of freezing transitions of single polymers is computationally demanding, since surface effects dominate the nucleation process. In recent studies we have systematically shown that the freezing properties of flexible,…
This paper concerns the use of sequential Monte Carlo methods (SMC) for smoothing in general state space models. A well-known problem when applying the standard SMC technique in the smoothing mode is that the resampling mechanism introduces…
Surfaces of rutile-like RuO2, especially the most stable (110) surface, are important for catalysis, sensing and charge storage applications. Structure, chemical composition, and properties of the surface depend on external conditions.…
Scanning tunneling microscopy experiments show that the unstable growth morphology observed during molecular beam homoepitaxy on slightly vicinal Si(001) surfaces consists of straight step bunches. The instability occurs under step- flow…
Shrinkage strains measured from microstructural simulations using the mesoscale kinetic Monte Carlo (kMC) model for solid state sintering are discussed. This model represents the microstructure using digitized discrete sites that are either…
Monte Carlo simulations at constant pressure are performed to study coexistence and interfacial properties of the liquid-solid transition in hard spheres and in colloid-polymer mixtures. The latter system is described as a one-component…
The reliability of kinetic Monte Carlo (KMC) simulations depends on accurate transition rates. The self-learning KMC method (Trushin et al 2005 Phys. Rev. B 72 115401) combines the accuracy of rates calculated from a realistic potential…