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• W2184572166 abstract "In this paper, we improve the collocation method for computing vibrational spectra that was presented in Avila and Carrington, Jr. [J. Chem. Phys. 139, 134114 (2013)]. Using an iterative eigensolver, energy levels and wavefunctions are determined from values of the potential on a Smolyak grid. The kinetic energy matrix-vector product is evaluated by transforming a vector labelled with (nondirect product) grid indices to a vector labelled by (nondirect product) basis indices. Both the transformation and application of the kinetic energy operator (KEO) scale favorably. Collocation facilitates dealing with complicated KEOs because it obviates the need to calculate integrals of coordinate dependent coefficients of differential operators. The ideas are tested by computing energy levels of HONO using a KEO in bond coordinates." @default.
• W2184572166 created "2016-06-24" @default.
• W2184572166 creator A5061185447 @default.
• W2184572166 creator A5086485887 @default.
• W2184572166 date "2015-12-07" @default.
• W2184572166 modified "2023-09-23" @default.
• W2184572166 title "A multi-dimensional Smolyak collocation method in curvilinear coordinates for computing vibrational spectra" @default.
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• W2184572166 doi "https://doi.org/10.1063/1.4936294" @default.
• W2184572166 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26646870" @default.
• W2184572166 hasPublicationYear "2015" @default.
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