Computing Vibrational Energy Levels of CH4 With a Smolyak Collocation Method

dc.contributor.authorAvila, Gustavoen
dc.contributor.authorCarrington, Tucker Jren
dc.date.accessioned2018-01-03T18:25:31Z
dc.date.available2018-01-03T18:25:31Z
dc.date.issued2017-12-30
dc.description.abstractIn this paper, we demonstrate that it is possible to apply collocation to compute vibrational energy levels of a five-atom molecule using an exact kinetic energy operator (with cross terms and coordinate-dependent coefficients). This is made possible by using (1) a pruned basis of products of univariate functions; (2) a Smolyak grid made from nested sequences of grids for each coordinate; (3) a collocation method that obviates the need to solve a generalized eigenvalue problem; (4) an efficient sequential transformation between the (nondirect product) grid and the (nondirect product) basis representations; and (5) hierarchical univariate functions that make it possible to avoid storing large intermediate vectors. The accuracy of the method is confirmed by computing 500 vibrational energy levels of methane.en
dc.identifier.otherhttps://doi.org/10.1063/1.4999153
dc.identifier.urihttp://hdl.handle.net/1974/23806
dc.language.isoenen
dc.subjectCollocation Methodsen
dc.subjectVibrational Energy Transferen
dc.subjectOrganic Compoundsen
dc.subjectElasticityen
dc.subjectInverse Problemsen
dc.titleComputing Vibrational Energy Levels of CH4 With a Smolyak Collocation Methoden
dc.typejournal articleen
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