Search results for " Monte Carlo"
showing 10 items of 400 documents
Metastability and Relaxation in Quantum and Mesoscopic Systems
2013
The transient dynamics and the relaxation of three quantum and mesoscopic systems are investigated. In particular we analyze: (i) a long Josephson junction (LJJ) driven by a non-Gaussian Lévy noise current; (ii) a metastable quantum dissipative system driven by an external periodical driving; and (iii) the electron spin relaxation process in n-type GaAs crystals driven by a fluctuating electric field. Specifically, in the first system the LJJ phase evolution is described by the perturbed sine-Gordon equation. We find the noise enhanced stability and resonant activation phenomena, by investigating the mean escape time as a function of the bias current frequency, noise intensity and length of…
Atomistic theory of mesoscopic pattern formation induced by bimolecular surface reactions between oppositely charged molecules
2011
The kinetics of mesoscopic pattern formation is studied for a reversible A+B⇌0 reaction between mobile oppositely charged molecules at the interface. Using formalism of the joint correlation functions, non-equilibrium charge screening and reverse Monte Carlo methods, it is shown that labyrinth-like percolation structure induced by (even moderate-rate) reaction is principally non-steady-state one and is associated with permanently growing segregation of dissimilar reactants and aggregation of similar reactants into mesoscopic size domains. A role of short-range and long-range reactant interactions in pattern formation is discussed.
Simplified model to evaluate the fate of micropollutants in an integrated urban drainage system: sensitivity analysis
2016
The paper presents the sensitivity analysis of an integrated urban water quality system by means of the global sensitivity analysis (GSA). Specifically, an home-made integrated model developed in previous studies has been modified in order to include the micropollutant assessment (namely, sulfamethoxazole - SMX). The model takes into account also the interactions between the three components of the system: sewer system (SS), wastewater treatment plant (WWTP) and the receiving water body (RWB). The analysis has been applied to an experimental catchment nearby Palermo (Italy): the Nocella catchment. Five scenarios each characterized by different combinations of sub-systems (i.e., SS, WWTP and…
Molecular Rearrangement of an Aza-Scorpiand Macrocycle Induced by pH: A Computational Study †
2016
Rearrangements and their control are a hot topic in supramolecular chemistry due to the possibilities that these phenomena open in the design of synthetic receptors and molecular machines. Macrocycle aza-scorpiands constitute an interesting system that can reorganize their spatial structure depending on pH variations or the presence of metal cations. In this study, the relative stabilities of these conformations were predicted computationally by semi-empirical and density functional theory approximations, and the reorganization from closed to open conformations was simulated by using the Monte Carlo multiple minimum method Financial support by the Spanish Ministerio de Economía y Competitiv…
Single-layer metal-on-metal islands driven by strong time-dependent forces
2012
Non-linear transport properties of single-layer metal-on-metal islands driven with strong static and time-dependent forces are studied. We apply a semi-empirical lattice model and use master equation and kinetic Monte Carlo simulation methods to compute observables such as the velocity and the diffusion coefficient. Two types of time-dependent driving are considered: a pulsed rotated field and an alternating field with a zero net force (electrophoretic ratchet). Small islands up to 12 atoms were studied in detail with the master equation method and larger ones with simulations. Results are presented mainly for a parametrization of Cu on Cu(001) surface, which has been the main system of int…
Local structure and dynamics of wurtzite‐type ZnO from simulation‐based EXAFS analysis
2014
Conventional methods of EXAFS data analysis are often limited to the nearest coordination shells of the absorbing atom due to the difficulties in accurate accounting for the so-called multiple-scattering effects. Besides, it is often difficult to resolve the non-equivalent groups of atoms in a single coordination shell due to strong correlation between structural parameters. In this study we overcome these problems by applying two different simulation-based methods, i.e., classical molecular dynamics (MD) and reverse Monte with evolutionary algorithm (EA), to the analysis of the Zn K-edge EXAFS data for wurtzite-type bulk ZnO. The RMC/EA-EXAFS method allowed us to separate the contributions…
Device variability and circuit redundancy in signal processing based on nanoswitches
2009
Signal processing based on molecular switches whose conductance can be tuned by an external stimulus between two (on and off) states has been proposed recently (Cervera et al 2008 J. Appl. Phys. 104 084317). The basic building block is a metal nanoparticle linked to two electrodes by an organic ligand and a nanoswitch. The net charge delivered by this nanostructure exhibits a sharp resonance when the alternating potential applied between the electrodes has the same frequency as the periodic variation between the on and off conductance states induced on the nanoswitch. This resonance can be used to process an external signal by selectively extracting the weight of the different harmonics. Ho…
Importance sampling type estimators based on approximate marginal Markov chain Monte Carlo
2020
We consider importance sampling (IS) type weighted estimators based on Markov chain Monte Carlo (MCMC) targeting an approximate marginal of the target distribution. In the context of Bayesian latent variable models, the MCMC typically operates on the hyperparameters, and the subsequent weighting may be based on IS or sequential Monte Carlo (SMC), but allows for multilevel techniques as well. The IS approach provides a natural alternative to delayed acceptance (DA) pseudo-marginal/particle MCMC, and has many advantages over DA, including a straightforward parallelisation and additional flexibility in MCMC implementation. We detail minimal conditions which ensure strong consistency of the sug…
Yliopistotutkintojen määrän ennustaminen Bayes-mallilla
2017
Tämän tutkielman tarkoituksena on kehittää prediktiivinen malli, jolla ennustetaan Jyväskylän yliopiston matemaattis-luonnontieteellisessä tiedekunnassa lähivuosina suoritettavien luonnontieteiden kandidaatin ja filosofian maisterin tutkintojen lukumääriä. Mallin estimointiin käytettävä aineisto koostuu kolmesta osasta: vuosina 1996–2004 tiedekunnassa aloittaneet opiskelijat, vuosina 2005–2015 tiedekunnassa alemmasta korkeakoulututkinnosta aloittaneet opiskelijat ja vuosina 2005–2016 tiedekunnassa ylemmästä korkeakoulututkinnosta aloittaneet opiskelijat. Jokaiselle aineiston osalle sovitetaan omat toisistaan riippumattomat osamallit. Tutkintoennusteet saadaan ennustamalla aineistoon kuuluvi…
Forecasting correlated time series with exponential smoothing models
2011
Abstract This paper presents the Bayesian analysis of a general multivariate exponential smoothing model that allows us to forecast time series jointly, subject to correlated random disturbances. The general multivariate model, which can be formulated as a seemingly unrelated regression model, includes the previously studied homogeneous multivariate Holt-Winters’ model as a special case when all of the univariate series share a common structure. MCMC simulation techniques are required in order to approach the non-analytically tractable posterior distribution of the model parameters. The predictive distribution is then estimated using Monte Carlo integration. A Bayesian model selection crite…