iterative methods for computing vibrational spectra

Clicks: 220
ID: 147490
2018
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Abstract
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 exploiting the structure of the basis and the structure of a direct product quadrature grid. I outline three methods that can be used for molecules with more than five atoms. The first uses contracted basis functions and an intermediate (F) matrix. The second uses Smolyak quadrature and a pruned basis. The third uses a tensor rank reduction scheme.
Reference Key
carrington2018mathematicsiterative Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors ;Tucker Carrington
Journal Turkish journal of pharmaceutical sciences
Year 2018
DOI
10.3390/math6010013
URL
http://www.mdpi.com/2227-7390/6/1/13
Keywords
vibrational spectroscopy rank reductionmathematics

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