English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Methodological progress is reported in the challenging direction of ablack-box-type variational solution of the (ro)vibrational Schr\"odingerequation applicable to floppy, polyatomic systems with multiple large-amplitudemotions. This progress is achieved through the combination of (i) the numericalkinetic-energy operator (KEO) approach of [E. M\'atyus, G. Czak\'o, and A. G.Cs\'asz\'ar, J. Chem. Phys. 130, 134112 (2009)] and (ii) the Smolyaknon-product grid method of [G. Avila and T. Carrington, Jr., J. Chem. Phys.131, 174103 (2009)]. The numerical representation of the KEO makes it possibleto choose internal coordinates and a body-fixed frame best suited for themolecular system. The Smolyak scheme reduces the size of the direct-productgrid representation by orders of magnitude, while retaining some of the usefulfeatures of it. As a result, multi-dimensional (ro)vibrational states arecomputed with system-adapted coordinates, a compact basis- andgrid-representation, and an iterative eigensolver. Details of themethodological developments and the first numerical applications are presentedfor the CH$_4\cdot$Ar complex treated in full (12D) vibrational dimensionality.

Towards breaking the curse of dimensionality in (ro)vibrational computations of molecular systems with multiple large-amplitude motions