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首页> 外文期刊>The Journal of Chemical Physics >Using multi-dimensional Smolyak interpolation to make a sum-of-products potential
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Using multi-dimensional Smolyak interpolation to make a sum-of-products potential

机译:使用多维Smolyak插值法求乘积之和

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摘要

We propose a new method for obtaining potential energy surfaces in sum-of-products (SOP) form. If the number of terms is small enough, a SOP potential surface significantly reduces the cost of quantum dynamics calculations by obviating the need to do multidimensional integrals by quadrature. The method is based on a Smolyak interpolation technique and uses polynomial-like or spectral basis functions and 1D Lagrange-type functions. When written in terms of the basis functions from which the Lagrange-type functions are built, the Smolyak interpolant has only a modest number of terms. The ideas are tested for HONO (nitrous acid). (C) 2015 AIP Publishing LLC.
机译:我们提出了一种以乘积和(SOP)形式获得势能面的新方法。如果项数足够小,则SOP潜在表面将避免通过正交进行多维积分的需求,从而大大降低了量子动力学计算的成本。该方法基于Smolyak插值技术,并使用多项式或频谱基函数以及1D Lagrange类型函数。用构建Lagrange类型函数所依据的基本函数来写时,Smolyak插值法仅具有少量的项。这些想法已针对HONO(亚硝酸)进行了测试。 (C)2015 AIP Publishing LLC。

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