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Fitting high-dimensional potential energy surface using active subspace and tensor train (AS+TT) method.

作者信息

Baranov Vitaly, Oseledets Ivan

机构信息

Skolkovo Institute of Science and Technology, Novyaa St. 100, Skolkovo, Moscow 143025, Russia.

出版信息

J Chem Phys. 2015 Nov 7;143(17):174107. doi: 10.1063/1.4935017.

DOI:10.1063/1.4935017
PMID:26547158
Abstract

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.

摘要

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