Related papers: Extension of structure integration to magnetic sys…
A methodology for calculating the contribution of charged defects to the configurational free energy of an ionic crystal is introduced. The temperature-independent Wang-Landau Monte Carlo technique is applied to a simple model of a solid…
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,…
Using a combinatorial method, the partition functions for two-dimensional nearest neighbour Ising models have been derived for a square lattice of 16 sites in the presence of the magnetic field. A novel hierarchical method of enumeration of…
We suggest the new definition of the magnetization. For the two - dimensional Ising model with the free boundary conditions we calculate any derivative of this magnetization for zero magnetic field.
The process of finding activated transitions in localized spin systems with continuous degrees of freedom is developed based on a magnetic variant of the Activation-Relaxation Technique (mART). In addition to the description of the method…
We investigate the tricritical Ising model in complex magnetic field in order to characterize the analytic structure of its free energy. By supplementing analytic methods with the truncation of conformal space technique we obtain…
We study the critical Ising model on the square lattice in bounded simply connected domains with + and free boundary conditions. We relate the energy density of the model to a fermionic observable and compute its scaling limit by discrete…
Time-dependent density functional theory, proposed recently in the context of atomic diffusion and non-equilibrium processes in solids, is tested against Monte Carlo simulation. In order to assess the basic approximation of that theory, the…
We apply an improved Taylor expansion method, which is a variational scheme to the Ising model in two dimensions. This method enables us to evaluate the free energy and magnetization in strong coupling regions from the weak coupling…
Form factor representation of the correlation function of the 2D Ising model on a cylinder is generalized to the case of arbitrary disposition of correlating spins. The magnetic susceptibility on a lattice, one of whose dimensions ($N$) is…
We present a history-dependent Monte Carlo scheme for the efficient calculation of the free-energy of quantum systems, inspired by the Wang-Landau sampling and metadynamics method. When embedded in a path integral formulation, it is of…
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…
The exact solution of a two-dimensional (2D) Ising model with the next nearest interactions at zero magnetic field is derived. At first, the transfer matrices are analyzed in three representations, i.e., Clifford algebraic representation,…
In the context of Monte Carlo sampling for lattice models, the complexity of the energy landscape often leads to Markov chains being trapped in local optima, thereby increasing the correlation between samples and reducing sampling…
We present a new method to describe the kinetics of driven lattice gases with particle-particle interactions beyond hard-core exclusions. The method is based on the time-dependent density functional theory for lattice systems and allows one…
We derive a formula that expresses the density of states of a system with continuous degrees of freedom as a function of microcanonical averages of squared gradient and Laplacian of the Hamiltonian. This result is then used to propose a…
Magnetite is an important mineral with many interesting applications related to its magnetic, electrical and thermal properties. Typically studied by electronic structure calculations, these methods are unable to capture the complex ion…
Monte Carlo simulations are methods for simulating statistical systems. The aim is to generate a representative ensemble of configurations to access thermodynamical quantities without the need to solve the system analytically or to perform…
We put forward a general procedure to obtain an approximate free energy density functional for any hard-core lattice gas, regardless of the shape of the particles, the underlying lattice or the dimension of the system. The procedure is…
Monte Carlo (MC) simulations of lattice models are a widely used way to compute thermodynamic properties of substitutional alloys. A limitation to their more widespread use is the difficulty of driving a MC simulation in order to obtain the…