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Fitting high-dimensional potential energy surface using active subspace and tensor train (AS+TT) method.
- Source :
- Journal of Chemical Physics; 2015, Vol. 143 Issue 17, p1-5, 5p, 4 Charts, 1 Graph
- Publication Year :
- 2015
-
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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 143
- Issue :
- 17
- Database :
- Complementary Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 110874728
- Full Text :
- https://doi.org/10.1063/1.4935017