Two new methods for computing vibrational energy levels

I review two new ideas for coping with the size of large product basis sets and large product grids when one computes vibrational energy levels. The first is based on a tensor reduction scheme. It exploits advantages of a sum-of-products potential. The key idea is to use a basis each of whose functi...

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Bibliographic Details
Published inCanadian journal of chemistry Vol. 93; no. 6; pp. 589 - 593
Main Author Carrington, Tucker
Format Journal Article
LanguageEnglish
Published Ottawa NRC Research Press 01.06.2015
Canadian Science Publishing NRC Research Press
Subjects
algorithme de Lanczos
Analysis
Basis functions
Binding energy
Chemistry
Energy levels
iterative methods
Lanczos algorithm
Mathematical analysis
Matrix
Matrix algebra
Matrix methods
méthodes itératives
Quadratures
rovibrational spectroscopy
spectroscopie rotationnelle–vibrationnelle
Tensors
theory
théorie
Vibrational spectra
Canada
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ISSN0008-4042
1480-3291
DOI10.1139/cjc-2014-0590

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Summary:I review two new ideas for coping with the size of large product basis sets and large product grids when one computes vibrational energy levels. The first is based on a tensor reduction scheme. It exploits advantages of a sum-of-products potential. The key idea is to use a basis each of whose function is a sum of optimized products and to compress the number of terms in each basis function. When the potential does not have the sum-of-products form, it is usually necessary to use quadrature. The second idea uses a nondirect product grid that has structure and is therefore compatible with efficient matrix–vector products.
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ISSN:0008-4042
1480-3291
DOI:10.1139/cjc-2014-0590