Quantum dynamics with sparse grids: A combination of Smolyak scheme and cubature. Application to methanol in full dimensionality

•Quantum dynamics with sparse grids.•Sparse grids with a combination of the Smolyak scheme and cubatures.•Calculation of the torsional levels of methanol. Quantum dynamical approaches based on product-grids are limited to the studies of molecular systems with few degrees of freedom, typically less t...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2014-02, Vol.119, p.18-25
Hauptverfasser:	Lauvergnat, David, Nauts, André
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Chemical Sciences Cubature Methanol Methanol - chemistry Models, Molecular or physical chemistry Quantum Theory Smolyak Sparse grid Theoretical and Vibrational spectroscopy
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!