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首页> 外文期刊>The Journal of Chemical Physics >Efficient generation of sum-of-products representations of high-dimensional potential energy surfaces based on multimode expansions
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Efficient generation of sum-of-products representations of high-dimensional potential energy surfaces based on multimode expansions

机译：基于多模展开有效生成高维势能面的积和表示

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摘要

The transformation of multi-dimensional potential energy surfaces (PESs) from a grid-based multi-mode representation to an analytical one is a standard procedure in quantum chemical programs. Within the framework of linear least squares fitting, a simple and highly efficient algorithm is presented, which relies on a direct product representation of the PES and a repeated use of Kronecker products. It shows the same scalings in computational cost and memory requirements as the POTFIT. approach. In comparison to customary linear least squares fitting algorithms, this corresponds to a speed-up and memory saving by several orders of magnitude. Different fitting bases are tested, namely, polynomials, B-splines, and distributed Gaussians. Benchmark calculations are provided for the PESs of a set of small molecules. (C) 2016 AIP Publishing LLC.
机译：多维势能面（PES）从基于网格的多模式表示形式到解析形式的转换是量子化学程序中的标准程序。在线性最小二乘拟合的框架内，提出了一种简单而高效的算法，该算法依赖于PES的直接乘积表示和Kronecker乘积的重复使用。它显示出与POTFIT相同的计算成本和内存需求缩放比例。方法。与常规的线性最小二乘拟合算法相比，这对应于速度提高和内存节省几个数量级。测试了不同的拟合基础，即多项式，B样条和分布式高斯。为一组小分子的PES提供了基准计算。 （C）2016 AIP出版有限责任公司。

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