Related papers: Nested sampling for materials: the case of hard sp…
We explore the use of the nested sampling technique to sample the configuration space of non-spherical hard particles. We employ the technique on the hard dumbbell system consisting of two hard spheres connected by a rigid bond, and…
We describe a method to explore the configurational phase space of chemical systems. It is based on the nested sampling algorithm recently proposed by Skilling [Skilling J. (2004) In AIP Conference Proceedings, vol. 735, p. 395.; Skilling…
We present the first application of a Nested Sampling algorithm to explore the high-dimensional phase space of particle collision events. We describe the adaptation of the algorithm, designed to perform Bayesian inference computations, to…
Nested sampling is a Bayesian sampling technique developed to explore probability distributions lo- calised in an exponentially small area of the parameter space. The algorithm provides both posterior samples and an estimate of the evidence…
We present a systematic study of the nested sampling algorithm based on the example of the Potts model. This model, which exhibits a first order phase transition for $q>4$, exemplifies a generic numerical challenge in statistical physics:…
We investigate the nature of randomness in disordered packings of frictional spheres. We calculate the entropy of 3D packings through the force and volume ensemble of jammed matter, a mesoscopic ensemble and numerical simulations using…
Thermodynamic properties can be in principle derived from the partition function, which, in many-atom systems, is hard to evaluate as it involves a sum on the accessible microscopic states. Recently, the partition function has been computed…
Lennard-Jones clusters, while an easy system, have a significant number of non equivalent configurations that increases rapidly with the number of atoms in the cluster. Here, we aim at determining the cluster partition function; we use the…
Studies in atomic-scale modeling of surface phase equilibria often focus on temperatures near zero Kelvin due to the challenges in calculating the free energy of surfaces at finite temperatures. The Bayesian-inference-based nested sampling…
The nature of randomness in disordered packings of frictional and frictionless spheres is investigated using theory and simulations of identical spherical grains. The entropy of the packings is defined through the force and volume ensemble…
We report a numerical calculation of the total number of disordered jammed configurations $\Omega$ of $N$ repulsive, three-dimensional spheres in a fixed volume $V$. To make these calculations tractable, we increase the computational…
Packing problems have been a source of fascination for millenia and their study has produced a rich literature that spans numerous disciplines. Investigations of hard-particle packing models have provided basic insights into the structure…
Jamming in hard-particle packings has been the subject of considerable interest in recent years. In a paper by Torquato and Stillinger [J. Phys. Chem. B, 105 (2001)], a classification scheme of jammed packings into hierarchical categories…
An exact description of the complete jamming landscape is developed for a system of hard discs of diameter $\sigma$, confined between two lines separated by a distance $1+\sqrt{3/4} < H/\sigma < 2$. By considering all possible local packing…
We extend the nested sampling algorithm to simulate materials under periodic boundary and constant pressure conditions, and show how it can be used to determine the complete equilibrium phase diagram, for a given potential energy function,…
We study jammed configurations of hard spheres as a function of compression speed using an event-driven molecular dynamics algorithm. We find that during the compression, the pressure follows closely the metastable liquid branch until the…
The problem of finding the most efficient way to pack spheres has an illustrious history, dating back to the crystalline arrays conjectured by Kepler and the random geometries explored by Bernal in the 60's. This problem finds applications…
A recent proposal in which the equation of state of a polydisperse hard-sphere mixture is mapped onto that of the one-component fluid is extrapolated beyond the freezing point to estimate the jamming packing fraction $\phi_\text{J}$ of the…
We study properties of jammed packings of frictionless spheres over a wide range of volume fractions. There exists a crossover volume fraction which separates deeply jammed solids from marginally jammed solids. In deeply jammed solids, all…
Nested sampling is a promising method for calculating phase diagrams of materials, however, the computational cost limits its applicability if ab-initio accuracy is required. In the present work, we report on the efficient use of a…