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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Configuration-Space Sampling in Potential Energy Surface Fitting: A Space-Reduced Bond-Order Grid Approach
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Configuration-Space Sampling in Potential Energy Surface Fitting: A Space-Reduced Bond-Order Grid Approach

机译：势能表面拟合中的配置空间采样：减少空间的键序网格方法

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摘要

Potential energy surfaces (PESs) for use in dynamics calculations of few atom reactive systems are commonly modeled as functional forms fitting or interpolating a set of ab initio energies computed at many nuclear configurations. An automated procedure is here proposed for optimal configuration-space sampling in generating this set of energies as part of the grid-empowered molecular simulator GEMS (Lagana et al., J. Grid Comput. 2010, 8, 571-586). The scheme is based on a space-reduced formulation of the so-called bond-order variables allowing for a balanced representation of the attractive and repulsive regions of a diatom configuration space. Uniform grids based on space-reduced bond-order variables are proven to outperform those defined on the more conventional bond-length variables in converging the fitted/interpolated PES to the computed ab initio one with increasing number of grid points. Benchmarks are performed on the one- and three-dimensional prototype systems H-2 and H-3 using both a local-interpolation (modified Shepard) and a global-fitting (Aguado-Paniagua) scheme.
机译：通常将用于少数原子反应性系统动力学计算的势能面（PES）建模为拟合或内插在许多核构型下计算的一组从头算能的函数形式。在此，提出了一种自动程序，用于在生成这组能量时优化配置空间采样，以作为网格赋能的分子模拟器GEMS的一部分（Lagana等人，J。Grid Comput。2010，8，571-586）。该方案基于空间减少的所谓键序变量的表述，从而可以平衡表示硅藻结构空间的吸引和排斥区域。事实证明，随着网格点数量的增加，在将拟合/内插的PES收敛到计算的从头算起的过程中，基于空间减少的键序变量的均匀网格优于传统键长变量上定义的网格。使用局部插值（改良的Shepard）和整体拟合（Aguado-Paniagua）方案对一维和三维原型系统H-2和H-3进行基准测试。

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