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2 results on '"Baranov, Vitaly"'

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

Author

Baranov, Vitaly and Oseledets, Ivan

Subjects
*POTENTIAL energy surfaces, *PHASE transitions, *CHEMICAL affinity, *NITROUS acid, *NUMERICAL analysis
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]

Published
2015
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2. Fitting high-dimensional potential energy surface using active subspace and tensor train (AS+TT) method.

Author

Baranov, Vitaly and Oseledets, Ivan

Subjects
*POTENTIAL energy surfaces, *TENSOR algebra, *APPROXIMATION theory, *NUMERICAL analysis, *MOLECULAR conformation, *NITROUS acid
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]

Published
2015
Full Text
View/download PDF

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