The Computation of Long Time Hamiltonian Trajectories for Molecular Systems via Global Geodesics
The Computation of Long Time Hamiltonian Trajectories for Molecular Systems via Global Geodesics
复制标题
通过全球测地线计算分子系统的长时间哈密顿轨迹
DOI：
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发表时间：
2013
期刊：
影响因子：
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通讯作者：
J. Zimmer
中科院分区：
文献类型：
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作者：
H. Schwetlick;J. Zimmer
基于莫佩屠斯原理，提出了一种计算连接两个给定点的哈密顿轨迹的弦方法;然后，轨迹对应于测地线。对于局部测地线，基于Birkhoff方法的算法的收敛性最近在Schwetlick和Zimmer（已提交）中得到了证明。我们演示了如何将这种方法扩展到全球测地线，从而任意边界值相应的哈密顿问题。给出了该算法的数值例子，以及该方法收敛到退化解的情况。
A string method for the computation of Hamiltonian trajectories linking two given points is presented, based on the Maupertuis principle; trajectories then correspond to geodesics. For local geodesics, convergence of an algorithm based on Birkhoff’s method has been shown recently in Schwetlick and Zimmer (Submitted). We demonstrate how to extend this approach to global geodesics and thus arbitrary boundary values of the corresponding Hamiltonian problem. Numerical illustrations of the algorithm are given, as well as situations are shown in which the method converges to a degenerate solution.