Fitting high-dimensional potential energy surface using active subspace and tensor train (AS+TT) method,The Journal of Chemical Physics

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Fitting high-dimensional potential energy surface using active subspace and tensor train (AS+TT) method
The Journal of Chemical Physics ( IF 3.1 ) Pub Date : 2015-11-04 15:11:55 , DOI: 10.1063/1.4935017
Vitaly Baranov ₁ , Ivan Oseledets ₁

Affiliation

This paper is the first application of the tensor-train (TT) cross approximation procedure for potential energy surface fitting. In order to reduce the complexity, we combine the TT-approach with another technique recently introduced in the field of numerical analysis: an affine transformation of Cartesian coordinates into the active subspaces where the PES function has the most variability. The numerical experiments for the water molecule and for the nitrous acid molecule confirm the efficiency of this approach.

中文翻译：

使用主动子空间和张量链（AS + TT）方法拟合高维势能面

本文是张量-火车（TT）交叉逼近过程在势能表面拟合中的首次应用。为了降低复杂度，我们将TT方法与最近在数值分析领域引入的另一种技术相结合：将笛卡尔坐标的仿射变换到PES函数具有最大可变性的活动子空间中。对水分子和亚硝酸分子的数值实验证实了这种方法的有效性。

更新日期：2015-11-05

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