Calculation of long time classical trajectories: Algorithmic treatmentand applications for molecular systems

Hartmut Schwetlick; Johannes Zimmer

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Calculation of long time classical trajectories: Algorithmic treatmentand applications for molecular systems

机译：长时间经典轨迹的计算：分子系统的算法处理和应用

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We study the problem of finding a path that joins a given initial state with a final one, where theevolution is governed by classical (Hamiltonian) dynamics. A new algorithm for the computation oflong time transition trajectories connecting two configurations is presented. In particular, a strategyfor finding transition paths between two stable basins is established. The starting point is theformulation of the equation of motion of classical mechanics in the framework of Jacobi's principle;a shortening procedure inspired by Birkhoff's method is then applied to find geodesic solutions.Numerical examples are given for Muller's potential and the collinear reaction H_2 +H→H+ H_2.

机译：我们研究的问题是找到一条将给定初始状态与最终状态连接起来的路径的问题，其中进化受经典（哈密尔顿）动力学控制。提出了一种用于计算连接两种结构的长时间过渡轨迹的新算法。特别是，建立了寻找两个稳定盆地之间过渡路径的策略。出发点是在Jacobi原理的框架内公式化经典力学的运动方程;然后根据Birkhoff方法的启发简化过程来找到测地线解。给出了穆勒势和共线反应H_2 + H→的数值示例H + H_2。

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《The Journal of Chemical Physics》 |2009年第12期|共11页
作者
Hartmut Schwetlick; Johannes Zimmer;
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正文语种 eng
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关键词
Calculation; systems; time;

机译：计算;系统;时间;

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1. Calculation of long time classical trajectories: Algorithmic treatmentand applications for molecular systems [J] . Hartmut Schwetlick, Johannes Zimmer The Journal of Chemical Physics . 2009,第12期

机译：长时间经典轨迹的计算：分子系统的算法处理和应用
2. Time-resolved photoelectron spectroscopy of molecular dissociation: Classical trajectory versus quantum wave-placket calculations [J] . Christoph Meier, Volker Engel Physical chemistry chemical physics: PCCP . 2002,第20期

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4. Internal time peculiarities as a cause of bifurcations arising in classical trajectory problem and quantum chaos creation in three-body systems [C] . A. V. Bogdanov, A. S. Gevorkyan, A. G. Grigoryan Conference on Trends in Mathematical Physics . 1999

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5. System Architecture Optimization Using Hidden Genes Genetic Algorithms with Applications in Space Trajectory Optimization [D] . Darani, Shadi A. 2018

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7. Calculation of long time classical trajectories: algorithmic treatment and applications for molecular systems [O] . Schwetlick Hartmut, Zimmer J 2009

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8. Semi-Empirical Calculations of Molecular Trajectories: Method and Applications to Some Simple Molecular Systems [R] . Stewart, J. J., Davis, L. P., Burggraf, L. W. 1987

机译：分子轨迹的半经验计算：一些简单分子系统的方法和应用

Calculation of long time classical trajectories: Algorithmic treatmentand applications for molecular systems

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