Simulation of Molecular Transition Dynamics with Surrogate Models

机译：用替代模型模拟分子跃迁动力学

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In this presentation we describe recent results on managing interpolatory surrogate models for potential energy surfaces. The objectives are to avoid the use of an expensive simulator with an interpolatory approximation, keep the number of interpolatory nodes at a moderate level for problems of dimension up to ten, and perform well on cluster architectures. We will discuss the motivating application, the algorithmic issues, and our solutions. We will also report computational results.

机译：在此演示文稿中，我们描述了有关管理势能面插值替代模型的最新结果。目的是避免使用带有插值近似的昂贵仿真器，将插值节点的数量保持在中等水平，以解决多达10个维的问题，并在群集体系结构上表现良好。我们将讨论激励性应用程序，算法问题以及我们的解决方案。我们还将报告计算结果。

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来源
《The 8th international conference on optimization: Techniques and Applications》|2010年|124-125|共2页
会议地点 Shanghai(CN)
作者
C.T.Kelley; David Mokrauer;
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作者单位

Department of Mathematics, North Carolina State University,Box 8205, Raleigh NC, 27695-8205, USA;

Department of Mathematics, North Carolina State University,Box 8205, Raleigh NC, 27695-8205, USA;

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会议组织
原文格式 PDF
正文语种 eng
中图分类系统优化;
关键词
Transition Dynamics; Molecular Dynamics; Energy Surface; Sparse Interpolation;

机译：跃迁动力学;分子动力学;能量表面;稀疏插值;

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Simulation of Molecular Transition Dynamics with Surrogate Models

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