Hamilton Monte Carlo (HMC)方法是一种常用的快速抽样方法.在对哈密顿方程进行抽样时,HMC方法使用Leapfrog积分器,这可能造成方程的位置及动量的迭代值在时间上不同步,其产生的误差会降低抽样效率及抽样结果的稳定性.为此,本文提出了IH...Hamilton Monte Carlo (HMC)方法是一种常用的快速抽样方法.在对哈密顿方程进行抽样时,HMC方法使用Leapfrog积分器,这可能造成方程的位置及动量的迭代值在时间上不同步,其产生的误差会降低抽样效率及抽样结果的稳定性.为此,本文提出了IHMC(Improved HMC)方法,该方法用Velocity Verlet积分器替代Leapfrog积分器,每次迭代时都计算两变量在同一时刻的值.为验证方法的效果,本文进行了两个实验,一个是将该方法应用于非对称随机波动率模型(RASV模型)的参数估计,另一个是将方法应用于方差伽马分布的抽样,结果显示:IHMC方法比HMC方法的效率更高、结果更稳定.展开更多
Direct dynamics simulations are a useful and general approach for studying the atomistic properties of complex chemical systems because they do not require fitting an analytic potential energy function.Hessian-based p...Direct dynamics simulations are a useful and general approach for studying the atomistic properties of complex chemical systems because they do not require fitting an analytic potential energy function.Hessian-based predictor-corrector integrators are a widely used approach for calculating the trajectories of moving atoms in direct dynamics simulations.We employ a monodromy matrix to propose a tool for evaluating the accuracy of integrators in the trajectory calculation.We choose a general velocity Verlet as a different object.We also simulate molecular with hydrogen(CO_2) and molecular with hydrogen(H_2O) motions.Comparing the eigenvalues of monodromy matrix,many simulations show that Hessian-based predictor-corrector integrators perform well for Hessian updates and non-Hessian updates.Hessian-based predictor-corrector integrator with Hessian update has a strong performance in the H_2O simulations.Hessian-based predictor-corrector integrator with Hessian update has a strong performance when the integrating step of the velocity Verlet approach is tripled for the predicting step.In the CO_2 simulations,a strong performance occurs when the integrating step is a multiple of five.展开更多
文摘Hamilton Monte Carlo (HMC)方法是一种常用的快速抽样方法.在对哈密顿方程进行抽样时,HMC方法使用Leapfrog积分器,这可能造成方程的位置及动量的迭代值在时间上不同步,其产生的误差会降低抽样效率及抽样结果的稳定性.为此,本文提出了IHMC(Improved HMC)方法,该方法用Velocity Verlet积分器替代Leapfrog积分器,每次迭代时都计算两变量在同一时刻的值.为验证方法的效果,本文进行了两个实验,一个是将该方法应用于非对称随机波动率模型(RASV模型)的参数估计,另一个是将方法应用于方差伽马分布的抽样,结果显示:IHMC方法比HMC方法的效率更高、结果更稳定.
基金Project(2016JJ2029)supported by Hunan Provincial Natural Science Foundation of ChinaProject(2016WLZC014)supported by the Open Research Fund of Hunan Provincial Key Laboratory of Network Investigational TechnologyProject(2015HNWLFZ059)supported by the Open Research Fund of Key Laboratory of Network Crime Investigation of Hunan Provincial Colleges,China
文摘Direct dynamics simulations are a useful and general approach for studying the atomistic properties of complex chemical systems because they do not require fitting an analytic potential energy function.Hessian-based predictor-corrector integrators are a widely used approach for calculating the trajectories of moving atoms in direct dynamics simulations.We employ a monodromy matrix to propose a tool for evaluating the accuracy of integrators in the trajectory calculation.We choose a general velocity Verlet as a different object.We also simulate molecular with hydrogen(CO_2) and molecular with hydrogen(H_2O) motions.Comparing the eigenvalues of monodromy matrix,many simulations show that Hessian-based predictor-corrector integrators perform well for Hessian updates and non-Hessian updates.Hessian-based predictor-corrector integrator with Hessian update has a strong performance in the H_2O simulations.Hessian-based predictor-corrector integrator with Hessian update has a strong performance when the integrating step of the velocity Verlet approach is tripled for the predicting step.In the CO_2 simulations,a strong performance occurs when the integrating step is a multiple of five.
