Comparison of different eigensolvers for calculating vibrational spectra using low-rank, sum-of-product basis functions

11 Oct 2016 Leclerc Arnaud Thomas Phillip S. Carrington Tucker

Vibrational spectra and wavefunctions of polyatomic molecules can be calculated at low memory cost using low-rank sum-of-product (SOP) decompositions to represent basis functions generated using an iterative eigensolver. Using a SOP tensor format does not determine the iterative eigensolver... (read more)

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  • CHEMICAL PHYSICS
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