Chiral invariant phase space event generator

The Geant4 quark level CHIPS (CHiral Invariant Phase Space) model simulates nuclear reactions assuming asymptotic freedom of massless quarks uniformly distributed over invariant phase space. Electro-nuclear reactions are simulated generating low-Q² equivalent photons. In this paper generalisation of the model for high Q² is made to describe neutrino-nuclear reactions, where the low-Q² contribution is suppressed by the W -boson mass. The proposed non-perturbative approximation of structure functions fits high-energy lepto-nucleon reactions with high-Q² and neutrino-nucleon reactions starting from the threshold.     

An Adaptive Version for the Metropolis Adjusted Langevin Algorithm with a Truncated Drift

This paper extends some adaptive schemes that have been developed for the Random Walk Metropolis algorithm to more general versions of the Metropolis-Hastings (MH) algorithm, particularly to the Metropolis Adjusted Langevin algorithm of Roberts and Tweedie (1996). Our simulations show that the adaptation drastically improves the performance of such MH algorithms. We study the convergence of the algorithm. Our proves are based on a new approach to the analysis of stochastic approximation algorithms based on mixingales theory.      

纤锌矿相GaN空穴输运特性的Monte Carlo模拟研究

用全带多粒子Monte Carlo方法模拟纤锌矿相(Wurtzite)GaN空穴输运特性的结果. 用经验赝势法计算得到能带结构数据. 模拟包含了声学声子散射，光学声子散射，极性光学声子散射，压电散射，电离杂质散射及带间散射等散射机理. 计算得到了空穴沿3个主要对称方向上的空穴平均漂移速度和平均能量与电场强度的关系曲线，室温下漂移速度呈现饱和特性. 在所研究的电场范围内，最大平均漂移速度约为6×10⁶cm s^-1，最大空穴平均能量约为0.12eV, 这些值均比电子的相应参数低很多. 还给出了空穴的扩散迁移率与杂质浓度关系的模拟结果. 关键词： 蒙特卡罗 氮化镓 输运特性 能带结构     

Bayesian Monte Carlo estimation for profile hidden Markov models

Hidden Markov models are used as tools for pattern recognition in a number of areas, ranging from speech processing to biological sequence analysis. Profile hidden Markov models represent a class of so-called “left–right” models that have an architecture that is specifically relevant to classification of proteins into structural families based on their amino acid sequences. Standard learning methods for such models employ a variety of heuristics applied to the expectation-maximization implementation of the maximum likelihood estimation procedure in order to find the global maximum of the likelihood function. Here, we compare maximum likelihood estimation to fully Bayesian estimation of parameters for profile hidden Markov models with a small number of parameters. We find that, relative to maximum likelihood methods, Bayesian methods assign higher scores to data sequences that are distantly related to the pattern consensus, show better performance in classifying these sequences correctly, and continue to perform robustly with regard to misspecification of the number of model parameters. Though our study is limited in scope, we expect our results to remain relevant for models with a large number of parameters and other types of left–right hidden Markov models.     

MaxVaR with non-Gaussian distributed returns

The common fallacy in risk measurement throughout a long investment horizon is to handle only the terminal risk. This pathology affects Value-at-Risk, hence a recent contribution in the literature has proposed the concept of within-horizon risk as a solution to the problem. The quantification of this type of risk leads to the so called MaxVaR measure, but the assumption of Gaussian distributed returns biases this model. This study analyzes the consequences of non-Gaussian returns to the MaxVaR inference. An example of application to long-term risk management is provided.     

石墨烯吸附Al2Cl6分子的第一性原理与Monte Carlo研究

采用第一性原理与蒙特卡罗方法研究Al₂Cl₆气体分子在石墨烯表面的吸附性能与光电性质，结果表明：(1)石墨烯对Al₂Cl₆气体分子具有较强的物理吸附作用，两个Al原子的连线与石墨烯平面近乎平行且两个Al原子处于紧靠顶位的桥位位置时最稳定；(2)温度升高不利于Al₂Cl₆气体分子吸附并存在阶跃式降低，气体逸度增加有利于吸附并存在阶跃式升高，Al₂Cl₆气体分子插入石墨/双层石墨烯/多层石墨烯宜将温度维持在AlCl₃沸点附近，并增加气体的压力；(3)Al₂Cl₆的吸附对石墨烯的电子结构进行了调控，但没有明显改变石墨烯费米能级附近的态密度以及“赝能隙”;(4)Al₂Cl₆的吸附对体系光学参数的影响十分明显，静态介电常数提高近5倍，使体系屏蔽效应有较大增强，在长波波段的吸收性能、反射性能及光电导也有了明显提升.     

KoBra: A rate constant method for prediction of the diffusion of sorbates inside nanoporous materials at different loadings

We present a new method for calculating the diffusion tensor for the systems of sorbates inside nanoporous materials at different loadings by just using transition rate constants. In addition, a user-friendly program with graphical user interface has been developed and is freely provided to be used ( https://sourceforge.net/projects/kobra/ ). It needs from the user just to provide the values of the unit cell lengths and angles, the transition rate constants for each sorbate, and any spatial constraint between these sorbates. This program is shown to be about 30 times faster than kinetic Monte Carlo method. Application of the method to the problem of diffusion of aromatics in silicalite-1 at different loadings is presented too. © 2019 Wiley Periodicals, Inc.     

Influence of thyroid volume reduction on absorbed dose in 131I therapy studied by using Geant4 Monte Carlo simulation

A simulation study has been performed to quantify the effect of volume reduction on the thyroid absorbed dose per decay and to investigate the variation of energy deposition per decay due to β- and γ-activity of 131I with volume/mass of thyroid, for water, ICRP- and ICRU-soft tissue taken as thyroid material. A Monte Carlo model of the thyroid, in the Geant4 radiation transport simulation toolkit was constructed to compute the β- and γ-absorbed dose in the simulated thyroid phantom for various values of its volume. The effect of the size and shape of the thyroid on energy deposition per decay has also been studied by using spherical, ellipsoidal and cylindrical models for the thyroid and varying its volume in 1-25 cm3 range. The relative differences of Geant4 results for different models with each other and MCNP results lie well below 1.870%. The maximum relative difference among the Geant4 estimated results for water with ICRP and ICRU soft tissues is not more than 0.225%. S-values for ellipsoidal, spherical and cylindrical thyroid models were estimated and the relative difference with published results lies within 3.095%. The absorbed fraction values for beta particles show a good agreement with published values within 2.105% deviation. The Geant4 based simulation results of absorbed fractions for gammas again show a good agreement with the corresponding MCNP and EGS4 results （±6.667%） but have 29.032% higher values than that of MIRD calculated values. Consistent with previous studies, the reduction of the thyroid volume is found to have a substantial effect on the absorbed dose. Geant4 simulations confirm dose dependence on the volume/mass of thyroid in agreement with MCNP and EGS4 computed values but are substantially different from MIRD8 data. Therefore, inclusion of size/mass dependence is indicated for 131I radiotherapy of the thyroid.     

Thermally assisted switching in FePt single-domain particles with a Gaussian distribution of temperature

Magnetic nanoscale systems,including nanodots,nanofibers,nanowires and nanoparticles,are currently attracting great interest due to their interesting physical and promising applications in various fields,such as magnetic recording,sensors,target drugs and catalysts,as well as others.To achieve ultrahigh recording density,the method of heat assisted magnetic recording(HAMR) has been introduced.In this work,with the help of a Monte Carlo method,the mechanisms of thermally assisted magnetization switching in F...