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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…
High and low temperature relaxation of crystal steps are described in a unified picture, using a continuum model based on a modified expression of the step free energy. Results are in agreement with experiments and Monte Carlo simulations…
Monte Carlo methods are used to study the phase transition in ammonium chloride from the orientationally ordered $\delta$ phase to the orientationally disordered $\gamma$ phase. An effective pair potential is used to model the interaction…
The phase diagram of the penetrable square-well fluid is investigated through Monte Carlo simulations of various nature. This model was proposed as the simplest possibility of combining bounded repulsions at short scale and short-range…
We propose and use a novel, hybrid Monte Carlo algorithm that combines configurational bias particle swaps with parallel tempering. We use this new method to simulate a standard model of a glass forming binary mixture above and below the…
In recent years, a better understanding of the Monte Carlo method has provided us with many new techniques in different areas of statistical physics. Of particular interest are so called cluster methods, which exploit the considerable…
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…
In this work, a theoretical study of phase equilibrium in mixtures of a calamitic nematic liquid crystal and hard spherical nanoparticles is presented. A mean-field thermodynamic model is used, where the interactions are considered to be…
The cactus approximation in the cluster variation method is applied to the spin ice system with nearest neighbor ferromagnetic coupling. The temperature dependences of the entropy and the specific heat show qualitatively good agreement with…
We report an accurate Monte Carlo calculation of the phase diagram and clustering properties of the restricted primitive model with non-additive hard-sphere diameters. At high density the positively non-additive fluid shows more clustering…
We trace with unprecedented numerical accuracy the phase diagram of the Gaussian-core model, a classical system of point particles interacting via a Gaussian-shaped, purely repulsive potential. This model, which provides a reliable…
Using Monte Carlo simulations, we investigate the structural characteristics of an interacting hard sphere system with shifted charge to elucidate the effect of the non-centrosymmetric interaction on its phase behavior. Two different phase…
We study the single-particle spectral function of resonantly-interacting fermions in the unitary regime, as described by the three-dimensional attractive Hubbard model in the dilute limit. Our approach, based on the Dynamical Cluster…
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…
Extensive Monte Carlo study of two-dimensional Ising model is done to investigate the statistical behavior of spin clusters and interfaces as a function of temperature, $T$. We use a \emph{tie-breaking} rule to define interfaces of spin…
Nonequilibrium wetting transitions are observed in Monte Carlo simulations of a kinetic spin system in the absence of a detailed balance condition with respect to an energy functional. A nonthermal model is proposed starting from a…
Monte Carlo simulations using entropic sampling to estimate the number of configurations of a given energy are a valuable alternative to traditional methods. We introduce {\it tomographic} entropic sampling, a scheme which uses multiple…
We present molecular dynamics (MD) simulations results for dense fluids of ultrasoft, fully-penetrable particles. These are a binary mixture and a polydisperse system of particles interacting via the generalized exponential model, which is…
We present results from density functional theory and computer simulations that unambiguously predict the occurrence of first-order freezing transitions for a large class of ultrasoft model systems into cluster crystals. The clusters…
Monte Carlo simulations are methods for simulating statistical systems. The aim is to generate a representative ensemble of configurations to access thermodynamical quantities without the need to solve the system analytically or to perform…