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

Journal of Chemical Physics

Volumn 143, Issue 17, 2015, Pages

  Baranov, Vitaly ^a,b   Oseledets, Ivan ^a,b  

^a SKOLKOVO INSTITUTE OF SCIENCE AND TECHNOLOGY   (Russian Federation)

^b INSTITUTE OF NUMERICAL MATHEMATICS   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULES; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; TENSORS;

AFFINE TRANSFORMATIONS; APPROXIMATION PROCEDURE; CARTESIAN COORDINATE; HIGH-DIMENSIONAL; NITROUS ACID; NUMERICAL EXPERIMENTS; TENSOR TRAINS; WATER MOLECULE;

POTENTIAL ENERGY;

EID: 84946763827     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4935017     Document Type: Article

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