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The Research of the Generalized Homogenized High Precise Direct Integration in Molecular Dynamics

Author: HuangPengFei
Tutor: ZhangHongWei
School: Dalian University of Technology
Course: Operational Research and Cybernetics
Keywords: Molecular Dynamics Precise Integration Method Nonlinear equations Homogenized High technology Parallel computing
CLC: O241.4
Type: Master's thesis
Year: 2010
Downloads: 58
Quote: 1
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Abstract


The main subject of this study is to precise integration method in the time integral of the molecular dynamics , molecular dynamics of a variety of special circumstances , the new precise integration format , through the integration algorithm and traditional molecular dynamics Describe the precise integration method for solving the molecular dynamics equations advantage in accuracy , efficiency, and parallelism . And the precise integration method based on an improved precise integration method . This article describes the homogeneous high precision direct integration algorithm is inhomogeneous term Fourier expansion , using the homogeneous expansion of technology and the formation of a new precise integration method . Using the homogeneous expansion of the non- homogeneous equation into a homogeneous equation in order to avoid the correlation matrix inverse operation . The article gives a numerical example illustrates the effectiveness of the algorithm . The precise integration method matrix operations consistently able to give full play to the characteristics of the precise integration processing matrix . This method does away with the difference approximation of the derivative of the traditional practice , the accuracy is guaranteed , and the complexity of the computational complexity and damping matrix , damping matrix is more complex , the higher the efficiency of the method . Through theoretical analysis and numerical examples that illustrate the precise integration method used in molecular dynamics is feasible and advantageous . And the more complex the system , the external force more complex, this advantage is more obvious . The precise integration method to give a difference scheme for solving the dynamic equations . Its solving the steady structural dynamics , the high accuracy of the numerical results is unmatched by other time-integration method . The numerical solution can even be compared with the exact solution . The law is not only compatible , convergence , but also has good stability , excellent characteristics of the zero - amplitude decay rate , zero- cycle rate , and transcendence . It has opened up new avenues for Dynamic Systems high-precision . In this paper, molecular dynamics and issues a variety of different situations , given the precise integration with suitable format and parallel computing algorithm . Theoretically improve accuracy, improved efficiency and improved parallelism analysis. Then gives a conservative system , a dissipative system and the external force case examples and a quantitative analysis .

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CLC: > Mathematical sciences and chemical > Mathematics > Computational Mathematics > Numerical Analysis > Numerical integration method,numerical differentiation
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