Search results for "Monte Carlo method."
showing 10 items of 1217 documents
Path-integral Monte Carlo study of crystalline Lennard-Jones systems.
1995
The capability of the path-integral Monte Carlo (PIMC) method to describe thermodynamic and structural properties of solids at low temperatures is studied in detail, considering the noble-gas crystals as examples. In order to reduce the systematic limitations due to finite Trotter number and finite particle number we propose a combined Trotter and finite-size scaling. As a special application of the PIMC method we investigate $^{40}\mathrm{Ar}$ at constant volume and in the harmonic approximation. Furthermore, isotope effects in the lattice constant of $^{20}\mathrm{Ne}$ and $^{22}\mathrm{Ne}$ are computed at zero pressure. The obtained results are compared with classical Monte Carlo result…
Cluster Expansions and Variational Monte Carlo in Medium Light Nuclei
1993
The B1 Brink-Boeker effective interaction is used to compute variational upper bounds for the ground state energy of nuclei from 16 O up to 40 Ca. The calculations are carried out by means of the Variational Monte Carlo method and with a multiplicative cluster expansion up to fourth order.
Path integral Monte Carlo study of the internal quantum state dynamics of a generic model fluid
1996
We study the quantum dynamics of a generic model fluid with internal quantum states and classical translational degrees of freedom in two spatial dimensions. The path integral Monte Carlo data for the imaginary time correlation functions are presented and analyzed by the maximum entropy method. A comparison of the frequency distribution with those of a mean field approximation and virial expansion shows good agreement at high and low densities, respectively. \textcopyright{} 1996 The American Physical Society.
Molecular-Level Characterization of Heterogeneous Catalytic Systems by Algorithmic Time Dependent Monte Carlo
2009
Monte Carlo algorithms and codes, used to study heterogeneous catalytic systems in the frame of the computational section of the NANOCAT project, are presented along with some exemplifying applications and results. In particular, time dependent Monte Carlo methods supported by high level quantum chemical information employed in the field of heterogeneous catalysis are focused. Technical details of the present algorithmic Monte Carlo development as well as possible evolution aimed at a deeper interrelationship of quantum and stochastic methods are discussed, pointing to two different aspects: the thermal-effect involvement and the three-dimensional catalytic matrix simulation. As topical app…
Sequential Monte Carlo Methods in Random Intercept Models for Longitudinal Data
2017
Longitudinal modelling is common in the field of Biostatistical research. In some studies, it becomes mandatory to update posterior distributions based on new data in order to perform inferential process on-line. In such situations, the use of posterior distribution as the prior distribution in the new application of the Bayes’ theorem is sensible. However, the analytic form of the posterior distribution is not always available and we only have an approximated sample of it, thus making the process “not-so-easy”. Equivalent inferences could be obtained through a Bayesian inferential process based on the set that integrates the old and new data. Nevertheless, this is not always a real alterna…
Coarse-graining dipolar interactions in simple fluids and polymer solutions: Monte Carlo studies of the phase behavior
2009
In this paper we investigate the phase diagram of pure dipolar substances and their mixtures with short alkanes, using grand canonical Monte Carlo simulations of simplified coarse-grained models. Recently, an efficient coarse-grained model for simple quadrupolar molecules, based on a Lennard-Jones (LJ) interaction plus a spherically averaged quadrupolar potential, has been shown to be successful in predicting single-component and mixture phase diagrams. Motivated by these results, we investigate the phase diagrams of simple dipolar molecules (and their mixtures with alkanes) using a spherically averaged potential. First, we test the model on pure components. A generalized (state-dependent) …
Derivation of flood frequency curves in poorly gauged Mediterranean catchments using a simple stochastic hydrological rainfall-runoff model
2007
In this paper a Monte Carlo procedure for deriving frequency distributions of peak flows using a semi-distributed stochastic rainfall-runoff model is presented. The rainfall-runoff model here used is very simple one, with a limited number of parameters and practically does not require any calibration, resulting in a robust tool for those catchments which are partially or poorly gauged. The procedure is based on three modules: a stochastic rainfall generator module, a hydrologic loss module and a flood routing module. In the rainfall generator module the rainfall storm, i.e. the maximum rainfall depth for a fixed duration, is assumed to follow the two components extreme value (TCEV) distribu…
Applying the bootstrap technique for studying soil redistribution by caesium-137 measurements at basin scale
2000
Abstract The use of the bootstrap technique to estimate the reference level of137 Cs in an uneroded site is tested. The analysis is developed using 137Cs measurements made in a small experimental Sicilian basin. In the reference area the 137Cs activity is normally distributed with a known sample mean value, m equal to 94.4 mBq cm−2. The influence of137 Cs reference site sampling was determined generating samples having a fixed size, N and six different values of the sample coefficient of variation, CV, by a Monte Carlo technique. Then, for each size N, the probability distribution of the mean μ of the sequences generated by Monte Carlo technique is defined. The soil redistribution is determ…
Uncertainty in sewer sediment deposit modelling: detailed vs simplified modelling approaches.
2012
Abstract The paper presents the results of a study in which the uncertainty levels associated with a detailed and a simplified/parsimonious sewer sediment modelling approach have been compared. The detailed approach used an Infoworks CS sewer network model combined with a user developed sediment transport code and the simplified approach used a conceptual sewer flow and quality model. The two approaches have been applied to a single case study sewer network and the simulation results compared. The case study was selected as moderate storm events had occurred during a 2 year rainfall and sewer flow monitoring period. Flooding had been observed and this was thought to be caused by significant…
Length Slope Factors for applying the Revised Universal Soil Loss Equation at Basin Scale in Southern Italy
2000
In this paper, for a basin divided into morphological units, a distributed model based on the Revised Universal Soil Loss Equation (RUSLE), with different expressions for the topographic factors, and on the sediment delivery ratio of each morphological unit is used. At first, the caesium-137 data available from a Sicilian basin are calibrated with two different models [the Proportional Method (PM), the Simplified Mass Balance (SMB) model] to provide net soil loss data for each morphological unit. Then, for a selected expression of the topographic factor, the slope length exponent is calculated for each morphological unit, equating the calculated sediment yield with the net soil loss. The an…