Related papers: Kinetic approach to the cluster liquid-gas transit…
A new method, dual-space cluster expansion, is proposed to study classical phases transitions in the continuum. It relies on replacing the particle positions as integration variables by the momenta of the relative displacements of particle…
Recent years have seen a growing interest in the thermodynamic cost of dissipative structures formed by active particles. Given the strong finite-size effects of such systems, it is essential to develop efficient numerical approaches that…
The principles behind the computation of protein-ligand binding free energies by Monte Carlo integration are described in detail. The simulation provides gas-phase binding free energies that can be converted to aqueous energies by solvation…
The superfluid transition of a three-dimensional gas of hard-sphere bosons in a disordered medium is studied using quantum Monte Carlo methods. Simulations are performed in continuous space both in the canonical and in the grand-canonical…
Recent experiments have shown that rising the temperature of a dipolar gas under certain conditions leads to a transition to a supersolid state. Here, we employ the path integral Monte Carlo method, which exactly accounts for both thermal…
We show how to generalize the Lattice Switch Monte Carlo method to calculate the phase diagram of a binary system. A global coordinate transformation is combined with a modification of particle diameters, enabling the multi-component system…
In conventional molecular simulation, metastable structures often survive over considerable computational time, resulting in difficulties in simulating equilibrium states. In order to overcome this difficulty, here we propose a newly…
The melting of 2D dust clusters caused by one additional particle in the lower layer has experimentally been observed to undergo a two-step transition, which divides the phase of the cluster into three stages. The first transition is a jump…
In this paper we have explored computationally the solidification process of large nickel clusters. This process has the characteristic features of the first order phase transition occurring in a finite system. The focus of our research is…
The nature of the glass transition is theoretically understood in the mean-field limit of infinite spatial dimensions, but the problem remains totally open in physical dimensions. Nontrivial finite-dimensional fluctuations are hard to…
Two dimensional (2D) classical system of dipole particles confined by a quadratic potential is studied. For clusters of N < 81 particles ground state configurations and appropriate eigenfrequencies and eigenvectors for the normal modes are…
An efficient Path Integral Monte Carlo procedure is proposed to simulate the behavior of quantum many-body dissipative systems described within the framework of the influence functional. Thermodynamic observables are obtained by Monte Carlo…
Non-aligning self-propelled particles with purely repulsive excluded volume interactions undergo athermal motility-induced phase separation into a dilute gas and a dense cluster phase. Here, we use enhanced sampling computational methods…
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…
An overview of recent work on Monte Carlo simulations of a granular binary mixture is presented. The results are obtained numerically solving the Enskog equation for inelastic hard-spheres by means of an extension of the well-known direct…
We investigate by means of Monte Carlo simulations the dynamic phase transition of the two-dimensional kinetic Blume-Capel model under a periodically oscillating magnetic field in the presence of a quenched random crystal-field coupling. We…
The macroscopic quantizations of matter into macro-atoms and radiant and thermal energies into r- and k-energy packets initiated in Paper I is completed with the definition of transition probabilities governing energy flows to and from the…
We extend the variational cluster approach to deal with strongly correlated lattice bosons in the superfluid phase. To this end, we reformulate the approach within a pseudoparticle formalism, whereby cluster excitations are described by…
A kinetic Monte Carlo approach is developed for studying growth and evaporation of nanoparticles on/off nanotubes. This study has been motivated by recent experimental advances in using nanoparticle evaporation (sublimation) off…
The binding energies of two-dimensional clusters (puddles) of $^4$He are calculated in the framework of the diffusion Monte Carlo method. The results are very well fitted by a mass formula in powers of $x=N^{-1/2}$, where $N$ is the number…