Search results for " algorithm"
showing 10 items of 2538 documents
Monte Carlo studies of adsorbed monolayers: Lattice-gas models with translational degrees of freedom
1998
Standard lattice-gas models for the description of the phase behavior of adsorbed monolayers are generalized to ``elastic lattice gases'' which allow for translational degrees of freedom of the adsorbate atoms but have the substrate lattice structure built into the adsorbate-adsorbate interaction. For such models, we derive a simple and efficient grand-canonical Monte Carlo algorithm, which treats the occupied and empty sites in precisely the same way. Using this method, we calculate the phase diagram of a simple model for the adsorption of hydrogen on palladium (100); this model includes only pairwise interactions and exhibits an ordered $c(2\ifmmode\times\else\texttimes\fi{}2)$ structure.…
Monte Carlo simulation of phase separation and clustering in the ABV model
1991
As a model for a binary alloy undergoing an unmixing phase transition, we consider a square lattice where each site can be either taken by an A atom, a B atom, or a vacancy (V), and there exists a repulsive interaction between AB nearest neighbor pairs. Starting from a random initial configuration, unmixing proceeds via random jumps of A atoms or B atoms to nearest neighbor vacant sites. In the absence of any interaction, these jumps occur at jump ratesΓ A andΓ B, respectively. For a small concentration of vacancies (c v=0.04) the dynamics of the structure factorS(k,t) and its first two momentsk 1(t),k 2 2 (t) is studied during the early stages of phase separation, for several choices of co…
Multicanonical multigrid Monte Carlo method.
1994
To further improve the performance of Monte Carlo simulations of first-order phase transitions we propose to combine the multicanonical approach with multigrid techniques. We report tests of this proposition for the d-dimensional ${\mathrm{\ensuremath{\Phi}}}^{4}$ field theory in two different situations. First, we study quantum tunneling for d=1 in the continuum limit, and second, we investigate first-order phase transitions for d=2 in the infinite volume limit. Compared with standard multicanonical simulations we obtain improvement factors of several, and of about one order of magnitude, respectively.
Finite-Size Scaling Study of the Simple Cubic Three-State Potts Glass
1991
During the last few years the Potts glass model has attracted more and more attention. It is considered as a first step towards modelling the phase transition of structural and orientational glasses. A mean-field approach /1/ predicts a low temperature behavior completely different from what is known from Ising spin glasses /2/. But short range models differ markedly from mean-field-predictions. So it is natural to ask, how the short range Potts glass behaves. Especially the question of the lower critical dimension d l is important, below which a finite temperature transition ceases to occur. We tried to answer this by combining Monte-Carlo simulations with a finite-size scaling analysis. T…
Trajectory Statistics of Confined L\'evy Flights and Boltzmann-type Equilibria
2013
We analyze a specific class of random systems that are driven by a symmetric L\'{e}vy stable noise, where Langevin representation is absent. In view of the L\'{e}vy noise sensitivity to environmental inhomogeneities, the pertinent random motion asymptotically sets down at the Boltzmann-type equilibrium, represented by a probability density function (pdf) $\rho_*(x) \sim \exp [-\Phi (x)]$. Here, we infer pdf $\rho (x,t)$ based on numerical path-wise simulation of the underlying jump-type process. A priori given data are jump transition rates entering the master equation for $\rho (x,t)$ and its target pdf $\rho_*(x)$. To simulate the above processes, we construct a suitable modification of t…
A Fast and Very Accurate Approach to the Computation of Microlensing Magnification Patterns Based on Inverse Polygon Mapping
2006
A new method of calculating microlensing magnification patterns is proposed that is based on the properties of the backward gravitational lens mapping of a lattice of polygonal cells defined at the image plane. To a first-order approximation, the local linearity of the transformation allows us to compute the contribution of each image-plane cell to the magnification by apportioning the area of the inverse image of the cell (transformed cell) among the source-plane pixels covered by it. Numerical studies in the κ = 0.1-0.8 range of mass surface densities demonstrate that this method (provided with an exact algorithm for distributing the area of the transformed cells among the source-plane pi…
Method specific Cholesky decomposition : Coulomb and exchange energies
2008
We present a novel approach to the calculation of the Coulomb and exchange contributions to the total electronic energy in self consistent field and density functional theory. The numerical procedure is based on the Cholesky decomposition and involves decomposition of specific Hadamard product matrices that enter the energy expression. In this way, we determine an auxiliary basis and obtain a dramatic reduction in size as compared to the resolution of identity (RI) method. Although the auxiliary basis is determined from the energy expression, we have complete control of the errors in the gradient or Fock matrix. Another important advantage of this method specific Cholesky decomposition is t…
Multiparticle breathers for a chain with double-quadratic on-site potential
1999
We investigate the existence and properties of multiparticle breathers for a one-dimensional model with harmonic nearest neighbor interactions where a group of r particles $(r=1,2,3,\dots{})$ perform interwell oscillations between both wells of a double-quadratic on-site potiential. We find two types of such breathers. For the first type the breather frequency $\ensuremath{\Omega}$ is within the single-particle oscillator spectrum, and the ``residence'' time of each breather particle in the left and right well is about the same. For the second breather $\ensuremath{\Omega}$ is below that spectrum, and the ratio ${\ensuremath{\tau}}_{L}/{\ensuremath{\tau}}_{R}$ of the residence time in the l…
Monte Carlo simulation of crystalline polyethylene
1996
Abstract We consider here the problem of constructing an efficient algorithm for a classical Monte Carlo simulation of crystalline polyethylene with unconstrained bond lengths and angles. This macromolecular crystal presents a particular example of a system with many different energy scales, ranging from soft ones represented by nonbonded van der Waals interactions, to stiff ones, represented in particular by bond stretching. A proper sampling of all the energy scales poses a problem and it is shown that a standard Metropolis algorithm employing just local moves is not very efficient at low temperatures. As a solution it is proposed to employ also global moves consisting of displacements of…
Monotonically convergent optimal control theory of quantum systems with spectral constraints on the control field
2009
We propose a new monotonically convergent algorithm which can enforce spectral constraints on the control field (and extends to arbitrary filters). The procedure differs from standard algorithms in that at each iteration the control field is taken as a linear combination of the control field (computed by the standard algorithm) and the filtered field. The parameter of the linear combination is chosen to respect the monotonic behavior of the algorithm and to be as close to the filtered field as possible. We test the efficiency of this method on molecular alignment. Using band-pass filters, we show how to select particular rotational transitions to reach high alignment efficiency. We also con…