Evaluating accuracy of Hessian-based predictor-corrector integrators  

作　　者：LU Shao-fei WU Heng LIU Xu-chong 陆绍飞;伍恒;Eduardo Colmenares;刘绪崇

机构地区：[1]College of Computer Science and Electronic Engineering,Hunan University,Changsha 410082,China [2]Department of Computer Science,Texas Tech University,Lubbock 79409,USA [3]Department of Computer Science,Midwestern State University,Wichita Falls 76308,USA [4]Hunan Provincial Key Laboratory of Network Investigational Technology,Hunan Police Academy,Changsha 410138,China

出　　处：《Journal of Central South University》2017年第7期1696-1702,共7页中南大学学报（英文版）

基　　金：Project(2016JJ2029)supported by Hunan Provincial Natural Science Foundation of China;Project(2016WLZC014)supported by the Open Research Fund of Hunan Provincial Key Laboratory of Network Investigational Technology;Project(2015HNWLFZ059)supported by the Open Research Fund of Key Laboratory of Network Crime Investigation of Hunan Provincial Colleges,China

摘　　要：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.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(CO2) and molecular with hydrogen (H2O) 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 H2O 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 CO2 simulations, a strong performance occurs when the integrating step is a multiple of five.

关 键 词：MONODROMY matrix eigenvalue Hessian-based PREDICTOR-CORRECTOR velocity Verlet 

分 类 号：O643.1[理学—物理化学]