Related papers: Parallel J-W Monte Carlo Simulations of Thermal Ph…
By the Wolff's cluster Monte Carlo simulations and numerical minimization within a mean field approach, we study the low temperature phase diagram of water, adopting a cell model that reproduces the known properties of water in its fluid…
Heat capacity curves as functions of temperature were calculated using Monte Carlo methods for the series of Ar_{13-n}Kr_n clusters (0 <= n <= 13). The clusters were modeled classically using pairwise additive Lennard-Jones potentials.…
We report the results of simulations of the Lebwohl-Lasher model of the nematic-isotropic transition using a new cluster Monte Carlo algorithm. The algorithm is a modification of the Wolff algorithm for spin systems, and greatly reduces…
Detailed studies of the thermodynamic properties of selected binary Lennard-Jones clusters of the type X_{13-n}Y_n (where n=1,2,3) are presented. The total energy, heat capacity and first derivative of the heat capacity as a function of…
The thermodynamic and structural properties of (NH$_4$Cl)$_n$ clusters, n=3-10 are studied. Using the method of simulated annealing, the geometries of several isomers for each cluster size are examined. Jump-walking Monte Carlo simulations…
The heat capacity and isomer distributions of the 38 atom Lennard-Jones cluster have been calculated in the canonical ensemble using parallel tempering Monte Carlo methods. A distinct region of temperature is identified that corresponds to…
Ab initio Monte Carlo simulations have been performed to determine the equilibrium properties of liquid lithium and lithium clusters at different temperatures. First-principles density-functional methods were employed to calculate the…
Path Integral Quantum Monte Carlo simulation is used to study thermodynamic properties and a phase diagram of 2D quantum Josephson array, described by 2+1 XY model. The helicity and vorticity moduli, correlation function of phases and other…
We study the 38-atom Lennard-Jones cluster with parallel tempering Monte Carlo methods in the microcanonical and molecular dynamics ensembles. A new Monte Carlo algorithm is presented that samples rigorously the molecular dynamics ensemble…
We study the two-dimensional classical XY model by the large-scale Monte Carlo simulation of the Swendsen-Wang multi-cluster algorithm using multiple GPUs on the open science supercomputer TSUBAME 2.0. Simulating systems up to the linear…
Heat capacity curves as functions of temperature were calculated using Monte Carlo methods for the series of Ne_(13-n)Ar_n clusters (0 <= n <= 13). The clusters were modeled classically using pairwise additive Lennard-Jones potentials. The…
In this Ph.D. thesis quantum Monte Carlo methods are applied to investigate the properties of a number of ultracold quantum systems. In Chapter 1 we discuss the analytical approaches and approximations used in the subsequent Chapters; also…
Employing Monte-Carlo simulation techniques we investigate the statistical properties of equally charged particles confined in a one-dimensional box trap and detect a crossover from a crystalline to a cluster phase with increasing…
Phase transitions (liquid-solid, solid-solid) triggered by temperature changes are studied in free nanosized clusters of TeF_6 (SF_6) with different negative charges assigned to the fluorine atoms. Molecular dynamics simulations at constant…
A mean-field plus pairing model for atomic nuclei in the Fe region was studied using a finite-temperature quantum Monte-Carlo method. We present results for thermodynamical quantities such as the internal energy and the specific heat. These…
The approach to the ergodic limit in Monte Carlo simulations is studied using both analytic and numerical methods. With the help of a stochastic model, a metric is defined that enables the examination of a simulation in both the ergodic and…
The Quantum Monte Carlo method for spin 1/2 fermions at finite temperature is formulated for dilute systems with an s-wave interaction. The motivation and the formalism are discussed along with descriptions of the algorithm and various…
Current trends in parallel processors call for the design of efficient massively parallel algorithms for scientific computing. Parallel algorithms for Monte Carlo simulations of thermodynamic ensembles of particles have received little…
In finite-size scaling analyses of Monte Carlo simulations of second-order phase transitions one often needs an extended temperature range around the critical point. By combining the parallel tempering algorithm with cluster updates and an…
We report microcanonical Monte Carlo simulations of melting and superheating of a generic, Lennard-Jones system starting from the crystalline phase. The isochoric curve, the melting temperature $T_m$ and the critical superheating…