Related papers: An Efficient Monte-Carlo Method for Calculating Fr…
A variational approach for the free energy is used to study the three-dimensional anisotropic XY model in the presence of a crystal field. The magnetization and the phase diagrams as a function of the parameters of the Hamiltonian are…
We present a method to parallelize the stochastic cutoff (SCO) method, which is a Monte-Carlo method for long-range interacting systems. After interactions are eliminated by the SCO method, we subdivide the lattice into non-interacting…
Coupled, dynamical spin-lattice models provide a unique test ground for simulations investigating the finite-temperature magnetic properties of materials under the direct influence of the lattice vibrations. These models are constructed by…
Metropolis algorithm has been extensively employed for simulating a canonical ensemble and estimating macroscopic properties of a closed system at any desired temperature. A mechanical property, like energy can be calculated by averaging…
Effective-field-theory methods are used to separate the free energy for a nonabelian gauge theory at high temperature $T$ into the contributions from the momentum scales $T$, $gT$, and $g^2T$, where $g$ is the coupling constant at the scale…
Monte Carlo simulations using Wang-Landau sampling are performed to study three-dimensional chains of homopolymers on a lattice. We confirm the accuracy of the method by calculating the thermodynamic properties of this system. Our results…
In past decades, enormous effort has been expended to develop algorithms and even to construct special-purpose computers in order to efficiently evaluate total energies and forces for long-range-interacting particle systems, with the…
We discuss different free energies for materials in static electric and magnetic fields. We explain what the corresponding Hamiltonians are, and describe which choice gives rise to which result for the free energy change, dF, in the…
We introduce a generalised micro-macro Markov chain Monte Carlo (mM-MCMC) method with pseudo-marginal approximation to the free energy, that is able to accelerate sampling of the microscopic Gibbs distributions when there is a time-scale…
Monte Carlo simulations are used to study the magnetic relaxation of a system of single domain particles with dipolar interactions modeled by a chain of Heisenberg classical spins. We show that the so-called $T\ln(t/\tau_0)$ method can be…
An analytical approximation of a nonlinear force-free magnetic field (NLFFF) solution was developed in Paper I, while a numerical code that performs fast forward-fitting of this NLFFF approximation to a line-of-sight magnetogram and coronal…
We introduce a generic, parallel Wang-Landau method that is naturally suited to implementation on massively parallel, petaflop supercomputers. The approach introduces a replica-exchange framework in which densities of states for overlapping…
We propose a method for simulating the stochastic dynamics of classical spin systems with long-range interactions. The method incorporates the stochastic cutoff (SCO) method, which is originally specialized for simulating equilibrium state,…
We propose a new theoretical method for the calculation of the interaction energy between macromolecular systems at large distances. The method provides a linear scaling of the computing time with the system size and is considered as an…
Total energies of crystal structures can be calculated to high precision using quantum-based density functional theory (DFT) methods, but the calculations can be time consuming and scale badly with system size. Cluster expansions of total…
We present an efficient Monte Carlo algorithm for determining the density of states which is based on the statistics of transition probabilities between states. By measuring the infinite temperature transition probabilities--that is, the…
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 provide accurate Monte Carlo results for the free energy of interfaces with periodic boundary conditions in the 3D Ising model. We study a large range of inverse temperatures, allowing to control corrections to scaling. In addition to…
Motivated by recent suggestions --to split the electron-electron interaction into a short-range part, to be treated within the density functional theory, and a long-range part, to be handled by other techniques-- we compute, with a…
The Metropolis Monte Carlo algorithm with the Finite Element method applied to compute electrostatic interaction energy between charge densities is described in this work. By using the Finite Element method to integrate numerically the…