Related papers: Close-Packing of Clusters: Application to Al_100
We present a force-biased Monte Carlo (FMC) method for structural modeling of transition metal clusters of Fe, Ni, and Cu with 5 to 60 atoms. By employing the Finnis-Sinclair potential for Fe and the Sutton-Chen potential for Ni and Cu, the…
Extensive first-principle calculations on embedded clusters containing few O, Y, Ti, and Cr atoms as well as vacancies are performed to obtain interaction parameters to be applied in Metropolis Monte Carlo simulations, within the framework…
We investigate the interplay of particle number, N, and structural properties of selected clusters with N=12 up to N=562 by employing Gupta potentials parameterized for Aluminum and extensive Monte-Carlo simulations. Our analysis focuses on…
Using exact continuous quantum Monte Carlo techniques, we study the zero and finite temperature properties of a system of harmonically trapped one dimensional spin 1/2 fermions with short range interactions. Motivated by experimental…
The conventional theory of homogeneous and heterogeneous nucleation in a supersaturated vapor is tested by Monte Carlo simulations of the lattice gas (Ising) model with nearest-neighbor attractive interactions on the simple cubic lattice.…
The formation, growth, structure and cluster size distribution (CSD) properties in a two-dimensional system of particles interacting with Lennard-Jones (LJ) potential under controlled cooling condition have been studied using Monte-Carlo…
Unbiased stochastic sampling of the one- and two-body reduced density matrices is achieved in full configuration interaction quantum Monte Carlo with the introduction of a second, "replica" ensemble of walkers, whose population evolves in…
The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…
Given a set of variables and the correlations among them, we develop a method for finding clustering among the variables. The method takes advantage of information implicit in higher-order (not just pairwise) correlations. The idea is to…
We report no-core solutions for properties of light nuclei with three different approaches in order to assess the accuracy and convergence rates of each method. Full configuration interaction (FCI), Monte Carlo shell model (MCSM) and no…
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.…
A spin-1/2 Ising model, defined in the body centered cubic lattice, is used to describe some of the thermodynamic properties of Fe$_p$-Al$_q$ alloys, with $p+q=1$. The model assumes, besides the nearest-neighbor exchange coupling, the…
The one-dimensional contact process is analyzed by a cluster approximation. In this approach, the hierarchy of rate equations for the densities of finite length empty intervals are truncated under the assumption that adjacent intervals are…
Structural optimization for heteronuclear clusters consisting of one alkali-metal ion and of up to 79 neutral rare gas atoms has been carried out. The basin-hopping Monte Carlo minimization method of Wales and Doye is used. Rare gas atoms…
Clustering of the four-nucleon system at kinetic freezeout conditions is studied using path-integral Monte Carlo techniques. This method seeks to improve upon previous calculations which relied on approximate semiclassical methods or…
We present a lattice Monte Carlo simulation for a multiblock copolymer chain of length N=240 and microarchitecture $(10-10)_{12}$.The simulation was performed using the Monte Carlo method with the Metropolis algorithm. We measured average…
A methodology is developed to identify clusters in a bulk phase which are topologically equivalent to certain reference clusters. The selected reference clusters are the Morse clusters with 13 or less atoms and the 13 atom clusters found in…
The shell model Monte Carlo (SMMC) approach provides a powerful method for the microscopic calculation of statistical and collective nuclear properties in model spaces that are many orders of magnitude larger than those that can be treated…
We use quantum Monte Carlo methods in the framework of the interacting nuclear shell model to calculate the statistical properties of nuclei at finite temperature and/or excitation energies. With this approach we can carry out realistic…
A method for making realistic estimates of the density of levels in even-even nuclei is presented making use of the Monte Carlo shell model (MCSM). The procedure follows three basic steps: (1) computation of the thermal energy with the…