Related papers: Probing the partition function for temperature-dep…
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 present an efficient sampling method for computing a partition function and accelerating configuration sampling. The method performs a random walk in the $\lambda$ space, with $\lambda$ being any thermodynamic variable that characterizes…
The recently introduced nested sampling algorithm allows the direct and efficient calculation of the partition function of atomistic systems. We demonstrate its applicability to condensed phase systems with periodic boundary conditions by…
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…
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 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…
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…
Partition functions of probability distributions are important quantities for model evaluation and comparisons. We present a new method to compute partition functions of complex and multimodal distributions. Such distributions are often…
The significance of statistical physics concepts such as entropy extends far beyond classical thermodynamics. We interpret the similarity between partitions in statistical mechanics and partitions in Bayesian inference as an articulation of…
In this work we study the recently developed parametrized partition function formulation and show how we can infer the thermodynamic properties of fermions based on numerical simulation of bosons and distinguishable particles at various…
A systematic study of the effect of fragment$-$fragment interaction, quantum statistics, $\gamma$-feeding and collective flow is made in the extraction of the nuclear temperature from the double ratio of the isotopic yields in the…
Ensemble averaging of molecular states is fundamental for the experimental determination of thermodynamic quantities. A special case occurs for single-molecule investigations under equilibrium conditions, for which free energy, entropy and…
We investigate through extensive molecular dynamics simulations the fragmentation process of two-dimensional Lennard-Jones systems. After thermalization, the fragmentation is initiated by a sudden increment to the radial component of the…
In this article, we present an improved version of the PULSE method (Partition function Unsupervised Learning Sampling and Evaluation) for estimating the thermodynamic properties of chemically disordered compounds. The aim is to reduce the…
In this work, the particle number projection at finite temperature is incorporated into self-consistent Skyrme density functional calculations. In particular, the energies of compound nuclei as a function of deformations are calculated…
We considered the thermodynamics in spaces with deformed commutation relation leading to existence of the minimal length. We developed a classical method of the partition function evaluation. We calculated the partition function and heat…
We solve the Schr\"odinger wave equation for the generalized Morse and Cusp molecular potential models. In the limit of high temperature, at first, we need to calculate the canonical partition function which is basically used to study the…
The new scheme employed (throughout the thermodynamic phase space), in the statistical thermodynamic investigation of classical systems, is extended to quantum systems. Quantum Nearest Neighbor Probability Density Functions are formulated…
We provide a complete thermodynamic solution of a 1D hopping model in the presence of a random potential by obtaining the density of states. Since the partition function is related to the density of states by a Laplace transform, the…
We consider a system of $N$ particles living on the noncommutative plane in the presence of a confining potential and study its thermodynamics properties. Indeed, after calculating the partition function, we determine the corresponding…