Search results for " Monte Carlo"
showing 10 items of 400 documents
Solute-induced Water Structure: Computer Simulation on a Model System
1988
Abstract Two series of Monte Carlo simulations have been carried out on a system consisting of 125 water molecules, one of which is kept fixed to simulate a water molecule whose mobility is restricted by a solute. The results are checked against similar simulations without restrictions, used as a control, and they show how the blocked molecule helps increase both the structural order and the connectivity of the hydrogen bond network. Cooperativity originating from proton polarizability of H-bonds and/or from many-body terms of interaction potentials cannot be involved since we use a rigid water model and ab initio pair potentials. The present findings are interpreted as indicative of a moti…
Effects of pressure, temperature and atomic exchanges on phase separation dynamics in Au/Ni(111) surface alloy: Kinetic Monte Carlo study
2015
Abstract Instability of the Au/Ni(111) surface alloy is studied in different CO gas pressure, p , and temperature limits using kinetic Monte Carlo simulations. We analyze the reaction front dynamics and formation of Au clusters using the model which takes into account surface adatom pair and three-body interactions, CO adsorption and desorption, catalytic carbonyl formation reaction, Au and Ni adatom diffusion and their concerted exchange. Variation of interaction parameters allows us to identify three possible reaction front propagation limits with different pressure dependencies: (i) slow channel-like flow in agreement with experimental data [1] (step flow rate, R , increases with p ), (i…
Thermal effects on small para-hydrogen clusters
2010
A brief review of different quantum Monte Carlo simulations of small (p-H2)N clusters is presented. The clusters are viewed as a set of N structureless p-H2 molecules, interacting via an isotropic pairwise potential. Properties as superfluidity, magic numbers, radial structure, excitation spectra, and abundance production of (p-H2)N clusters are discussed and, whenever possible, a comparison with 4HeN droplets is presented. All together, the simulations indicate that temperature has a paradoxical effect of the properties of (p-H2)N clusters, as they are solid-like at high T and liquid-like at low T, due to quantum delocalization at the lowest temperature. © 2010 Wiley Periodicals, Inc. Int …
Studies of a molecular hourglass: synthesis and magnetic characterisation of a cyclic dodecanuclear {Cr10Cu2} complex.
2006
The synthesis, structure, EPR, and magnetic studies of two dodecanuclear heterometallic cyclic clusters are reported. The compounds have the general formula [R(2)NH(2)](2)[Cr(10)Cu(2)F(14)(O(2)CCMe(3))(22)] (R=Me, 1 or iPr, 2). Both structures contain an array of metal centers which describe an approximate "hourglass", with an ammonium cation in the center of each half of the figure. The chromium sites are all six-coordinate, with the two copper sites five-coordinate. The majority of metal-metal edges are bridged by a single fluoride and two pivalate ligands, while two Cr--Cu edges are bridged by a single fluoride and a single pivalate. Magnetic studies show that 1 and 2 exhibit similar (bu…
Noise influence on electron dynamics in semiconductors driven by a periodic electric field
2008
Studies about the constructive aspects of noise and fluctuations in different non-linear systems have shown that the addition of external noise to systems with an intrinsic noise may result in a less noisy response. Recently, the possibility to reduce the diffusion noise in semiconductor bulk materials by adding a random fluctuating contribution to the driving static electric field has been tested. The present work extends the previous theories by considering the noise-induced effects on the electron transport dynamics in low-doped n-type GaAs samples driven by a high-frequency periodic electric field (cyclostationary conditions). By means of Monte Carlo simulations, we calculate the change…
Assessing the impact of copy number variants on miRNA genes in autism by Monte Carlo simulation.
2014
Autism Spectrum Disorders (ASDs) are childhood neurodevelopmental disorders with complex genetic origins. Previous studies have investigated the role of de novo Copy Number Variants (CNVs) and microRNAs as important but distinct etiological factors in ASD. We developed a novel computational procedure to assess the potential pathogenic role of microRNA genes overlapping de novo CNVs in ASD patients. Here we show that for chromosomes # 1, 2 and 22 the actual number of miRNA loci affected by de novo CNVs in patients was found significantly higher than that estimated by Monte Carlo simulation of random CNV events. Out of 24 miRNA genes over-represented in CNVs from these three chromosomes only …
PenRed: An extensible and parallel Monte-Carlo framework for radiation transport based on PENELOPE
2021
Monte Carlo methods provide detailed and accurate results for radiation transport simulations. Unfortunately, the high computational cost of these methods limits its usage in real-time applications. Moreover, existing computer codes do not provide a methodology for adapting these kinds of simulations to specific problems without advanced knowledge of the corresponding code system, and this restricts their applicability. To help solve these current limitations, we present PenRed, a general-purpose, stand-alone, extensible and modular framework code based on PENELOPE for parallel Monte Carlo simulations of electron-photon transport through matter. It has been implemented in C++ programming la…
Fermion sign problem in imaginary-time projection continuum quantum Monte Carlo with local interaction
2016
We use the Shadow Wave Function formalism as a convenient model to study the fermion sign problem affecting all projector Quantum Monte Carlo methods in continuum space. We demonstrate that the efficiency of imaginary time projection algorithms decays exponentially with increasing number of particles and/or imaginary-time propagation. Moreover, we derive an analytical expression that connects the localization of the system with the magnitude of the sign problem, illustrating this prediction through some numerical results. Finally, we discuss the fermion sign problem computational complexity and methods for alleviating its severity.
Estimation of confidence limits for descriptive indexes derived from autoregressive analysis of time series: Methods and application to heart rate va…
2017
The growing interest in personalized medicine requires making inferences from descriptive indexes estimated from individual recordings of physiological signals, with statistical analyses focused on individual differences between/within subjects, rather than comparing supposedly homogeneous cohorts. To this end, methods to compute confidence limits of individual estimates of descriptive indexes are needed. This study introduces numerical methods to compute such confidence limits and perform statistical comparisons between indexes derived from autoregressive (AR) modeling of individual time series. Analytical approaches are generally not viable, because the indexes are usually nonlinear funct…
CLUSTER MONTE CARLO ALGORITHMS IN STATISTICAL MECHANICS
1992
The cluster Monte Carlo method, where variables are updated in groups, is very efficient at second order phase transitions. Much better results can be obtained with less computer time. This article reviews the method of Swendsen and Wang and some of its applications.