Reducing the cost of using collocation to compute vibrational energy levels: Results for CH2NH | Zendy

Gustavo Avila | Zendy; Tucker Carrington | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Open Access

Reducing the cost of using collocation to compute vibrational energy levels: Results for CH2NH

Author(s) -

Gustavo Avila,

Tucker Carrington

Publication year - 2017

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.4994920

Subject(s) - sparse grid , collocation (remote sensing) , grid , quadrature (astronomy) , collocation method , basis (linear algebra) , computer science , mathematics , computational science , algorithm , mathematical optimization , mathematical analysis , physics , geometry , differential equation , optics , ordinary differential equation , machine learning

In this paper, we improve the collocation method for computing vibrational spectra that was presented in the work of Avila and Carrington, Jr. [J. Chem. Phys. 143, 214108 (2015)]. Known quadrature and collocation methods using a Smolyak grid require storing intermediate vectors with more elements than points on the Smolyak grid. This is due to the fact that grid labels are constrained among themselves and basis labels are constrained among themselves. We show that by using the so-called hierarchical basis functions, one can significantly reduce the memory required. In this paper, the intermediate vectors have only as many elements as the Smolyak grid. The ideas are tested by computing energy levels of CH2NH.

The content you want is available to Zendy users.

Already have an account? Click here to sign in.

Having issues? You can contact us here

Accelerating Research