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.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1063/1.4935017 | DOI Listing |
Publication Analysis
Top Keywords
potential energy
8
energy surface
8
fitting high-dimensional
4
high-dimensional potential
4
surface active
4
active subspace
4
subspace tensor
4
tensor train
4
train as+tt
4
as+tt method
4
Similar Publications
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!