Iterative Methods for Computing Vibrational Spectra

Iterative Methods for Computing Vibrational Spectra

I review some computational methods for calculating vibrational spectra. They all use iterative eigensolvers to compute eigenvalues of a Hamiltonian matrix by evaluating matrix-vector products (MVPs). A direct-product basis can be used for molecules with five or fewer atoms. This is done by exploiti...

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Bibliographic Details
Main Author: Tucker Carrington
Format: Article
Language:English
Published: MDPI AG 2018-01-01
Series:Mathematics
Subjects:
vibrational spectroscopy
iterative eigensolvers
contracted basis functions
Smolyak grids
rank reduction
Online Access:http://www.mdpi.com/2227-7390/6/1/13

Internet

http://www.mdpi.com/2227-7390/6/1/13

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