Related papers: Extension of structure integration to magnetic sys…
The free energy of a two-dimensional system at criticality has in general an universal part proportional the logarithm of the system size. This term was shown by Cardy and Peschel to be related to the curvature of the system, with smooth…
Binary magnetic square lattice Ising system with nearest neighbour interactions were simulated using the Monte Carlo technique. Two types of ions were randomly distributed on the lattice sites, one type interacting ferromagnetic and the…
Using an iteration technique, we obtain exact expressions for the free energy and the magnetization of an Ising model on a two - layer Bethe lattice with intralayer coupling constants J1 and J2 for the first and the second layer,…
An efficient Monte Carlo method is extended to evaluate directly domain-wall free-energy for randomly frustrated spin systems. Using the method, critical phenomena of spin-glass phase transition is investigated in 4d +/-J Ising model under…
The electronic density of states (DOS) provides information regarding the distribution of electronic energy levels in a material, and can be used to approximate its optical and electronic properties and therefore guide computational…
In this paper a new approach to solving the Ising-Onsager problem in external magnetic field is investigated. The expression for free energy on one Ising spin in external field both for the twodimensional and threedimensional Ising model…
We conjecture an approximate expression for the free energy in the thermodynamic limit of the classical square lattice Ising model in a uniform (real) magnetic field. The zero-field result is well known due to Onsager for more than eighty…
A macroscopically constrained Wang-Landau Monte Carlo method was recently proposed to calculate the joint density of states (DOS) for systems with multiple order parameters. Here we demonstrate results for a nearest-neighbor Ising…
We show that, above the critical temperature, if the dimension D of a given Ising spin glass model is sufficiently high, its free energy can be effectively expressed through the free energy of a related Ising model. When, in a large sense,…
For classical discrete systems under constant composition typically refferred to substitutional alloys, we propose calculation method of Helmholtz free energy based on a set of special microscopic states. The advantage of the method is that…
Experimental advances in condensed matter physics and material science have enabled ready access to atomic-resolution images, with resolution of modern tools often sufficient to extract minute details of symmetry-breaking distortions such…
We present a novel method for the calculation of the energy density of states D(E) for systems described by classical statistical mechanics. The method builds on an extension of a recently proposed strategy that allows the free energy…
We have investigated the relation between magnetic ordered structure and magnetic refrigeration efficiency in the Ising model on a simple cubic lattice using Monte Carlo simulations. The magnetic entropy behaviors indicate that the…
The density of state approach has recently been proposed as a potential route to circumvent the sign problem in systems at finite density. In this study, using the Linear Logarithmic Relaxation (LLR) algorithm, we extract the generalised…
The self-organized Monte Carlo simulations of 2D Ising ferromagnet on the square lattice are performed. The essence of devised simulation method is the artificial dynamics consisting of the single-spin-flip algorithm of Metropolis…
The paper is a continuation of arXiv:2012.10364, where the approach was developed to constructing the exact matrix model for any generalized Ising system, and such model was constructed for certain 2d system. In this paper, the properties…
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…
We present a lattice Boltzmann algorithm based on an underlying free energy that allows the simulation of the dynamics of a multicomponent system with an arbitrary number of components. The thermodynamic properties, such as the chemical…
Within the framework of density functional theory (DFT), the total energy of crystal structures is calculated at zero temperature. Herein, we briefly discuss the DFT-based lattice-dynamics approach for computing crystal free energy, the…
In the paper a self-consistent theoretical description of the lattice and magnetic properties of a model system with magnetoelastic interaction is presented. The dependence of magnetic exchange integrals on the distance between interacting…