Related papers: Cluster Monte Carlo and numerical mean field analy…
We consider a 3-dimensional lattice model of a network-forming fluid, which has been recently investigated by Girardi and coworkers by means of Monte Carlo simulations [J. Chem. Phys. \textbf{126}, 064503 (2007)], with the aim of describing…
Monodisperse ensembles of particles that have cluster crystalline phases at low temperatures can model a number of physical systems, such as vortices in type-1.5 superconductors, colloidal suspensions and cold atoms. In this work we study a…
The liquid-gas transition in free atomic clusters is investigated theoretically based on simple unimolecular rate theories and assuming sequential evaporations. A kinetic Monte Carlo scheme is used to compute the time-dependent properties…
New experiments for water at the surface of proteins at very low temperature display intriguing dynamic behaviors. The extreme conditions of these experiments make it difficult to explore the wide range of thermodynamic state points needed…
Monte Carlo computer simulations of a quasi two dimensional (2D) dipolar fluid at low and intermediate densities indicate that the structure of the fluid is well described by an ideal mixture of self-assembling clusters. A detailed analysis…
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…
We apply a simple statistical mechanics cluster approximation for studying clustering in the Kern and Frenkel model of Janus fluids. The approach is motivated by recent Monte Carlo simulations work on the same model revealing that the vapor…
Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum…
We propose a novel computational strategy to study the glass transition of molecular fluids. Our approach combines the construction of simple yet realistic models with the development of Monte Carlo algorithms to accelerate equilibration…
Monte Carlo methods play important part in modern statistical physics. The application of these methods suffer from two main difficulties.The first is caused by the relatively small number of particles that can participate in any numerical…
We introduce a multiscale Monte Carlo algorithm to simulate dense simple fluids. The probability of an update follows a power law distribution in its length scale. The collective motion of clusters of particles requires generalization of…
The Diffusion Monte Carlo method is devoted to the computation of electronic ground-state energies of molecules. In this paper, we focus on implementations of this method which consist in exploring the configuration space with a {\bf fixed}…
Monte Carlo simulations are widely employed to measure the physical properties of glass-forming liquids in thermal equilibrium. Combined with local Monte Carlo moves, the Metropolis algorithm can also be used to simulate the relaxation…
Employing a classical density-functional description of liquid environments, we introduce a rigorous method for the diffusion quantum Monte Carlo calculation of free energies and thermodynamic averages of solvated systems that requires…
Monte Carlo computer simulations are virtually the only way to analyze the thermodynamic behavior of a system in a precise way. However, the various existing methods exhibit extreme differences in their efficiency, depending on model…
Monte Carlo simulation provides a powerful tool for understanding and exploring thermodynamic phase equilibria in many-particle interacting systems. Among the most physically intuitive simulation methods is Gibbs ensemble Monte Carlo…
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…
Monte Carlo sampling of any system may be analyzed in terms of an associated glass model -- a variant of the Random Energy Model -- with, whenever there is a sign problem, complex fields. This model has three types of phases (liquid, frozen…
A first-order liquid-liquid phase transition in high-pressure hydrogen between molecular and atomic fluid phases has been predicted in computer simulations using ab initio molecular dynamics approaches. However, experiments indicate that…
We describe a Monte Carlo procedure which allows sampling of the disjoint configuration spaces associated with crystalline and fluid phases, within a single simulation. The method utilises biased sampling techniques to enhance the…