Related papers: A numerical method for determining the interface f…
The microscopic approach to calculating the free energy of a three-dimensional Ising-like system in a homogeneous external field is developed in the higher non-Gaussian approximation (the $\rho^6$ model) at temperatures above the critical…
I present a cluster Monte Carlo algorithm that gives direct access to the interface free energy of Ising models. The basic idea is to simulate an ensemble that consists of both configurations with periodic and with antiperiodic boundary…
We devise automated workflows for the calculation of Helmholtz and Gibbs free energies and their temperature and pressure dependence and provide the corresponding computational tools. We employ non-equilibrium thermodynamics for evaluating…
Computational studies of the thermodynamic properties of materials at the mesoscopic and macroscopic scales -- involving lengths and times of at least $\mu$m and $\mu$s, respectively -- rely on a coarse-graining approximation such that only…
In liquid mixtures and other binary systems at low temperatures the pure phases may coexist, separated by an interface. The interface tension vanishes according to $\sigma = \sigma_0 (1 - T/T_c)^{\mu}$ as the temperature T approaches the…
We implement a two-stage approach of the Wang-Landau algorithm to investigate the critical properties of the 3D Ising model with quenched bond randomness. In particular, we consider the case where disorder couples to the nearest-neighbor…
We introduce a rejection-free, flat histogram, cluster algorithm to determine the density of states of hard-core lattice gases. We show that the algorithm is able to efficiently sample low entropy states that are usually difficult to…
We calculate thermal fluctuation properties: volume-averaged order parameter, Helmholtz free and internal energies, and their variances of a supersaturated disordered phase in the Gibbs canonical ensemble for an asymmetric (third-order…
We consider the quality factor Q, which quantifies the trade-off between power, efficiency, and fluctuations in steady-state heat engines modeled by dynamical systems. We show that the nonlinear scattering theory, both in classical and…
In a previous work, the n-vicinity method for approximate calculation of the partition function of a spin system was proposed. The equation of state was obtained in the most general form. In the present paper, we analyze the applicability…
We propose a numerical technique to compute the equilibrium free energy of glasses that cannot be prepared quasi-reversibly. For such systems, standard techniques for estimating the free energy by extrapolation, cannot be used. Instead, we…
The influence of random site dilution on the critical properties of the two-dimensional Ising model on a square lattice was explored by Monte Carlo simulations with the Wang-Landau sampling. The lattice linear size was $L = 20-120$ and the…
We consider an interface above an attractive hard wall in the complete wetting regime, and submitted to the action of an external increasing, convex potential, and study its delocalization as the intensity of this potential vanishes. Our…
Dominant energy subspaces of statistical systems are defined with the help of restrictive conditions on various characteristics of the energy distribution, such as the probability density and the forth order Binder's cumulant. Our analysis…
Calculating relative free energies is a topic of substantial interest and has many applications including solvation and binding free energies, which are used in computational drug discovery. However, there remain the challenges of accuracy,…
This paper introduces a method for computing the Helmholtz free energy using the flow matching technique. Unlike previous work that utilized flow-based models for variational free energy calculations, this method provides bounds for free…
We construct the exact partition function of the Potts model on a complete graph subject to external fields with linear and nematic type couplings. The partition function is obtained as a solution to a linear diffusion equation and the free…
We study an interface-capturing two-phase fluid model in which the interfacial tension is modelled as a volumetric stress. Since these stresses are obtainable from a Van der Waals-Cahn-Hilliard free energy, the model is, to a certain…
Within the environmental context, numerical modeling is a promising approach to assessing the energy efficiency of buildings. Resilient buildings need to be designed, and capable of adapting to future extreme heat. Simulations are required…
We propose a free-energy based Monte-Carlo method to measure the volume of potential-energy basins in configuration space. Using this approach we can estimate the number of distinct potential-energy minima, even when this number is much too…