Title of article
Rotation-vibration calculations using massively parallel computers Original Research Article
Author/Authors
Hamse Y. Mussa، نويسنده , , Jonathan Tennyson، نويسنده , , C.J. Noble، نويسنده , , R.J. Allan، نويسنده ,
Issue Information
دوهفته نامه با شماره پیاپی سال 1998
Pages
9
From page
29
To page
37
Abstract
Parallel implementations of the DVR3D program suite (J. Tennyson, J.R. Henderson, N.G. Fulton, Comput. Phys. Commun. 86 (1995) 175) are presented. These programs calculate the rotation-vibration energy levels of triatomic molecules using either Jacobi or Radau coordinates based on a Discrete Variable Representation (DVR). Sample calculations are presented for water at its dissociation limit.
Keywords
Rotations , Vibrations , Matrix diagonalization , Parallelization
Journal title
Computer Physics Communications
Serial Year
1998
Journal title
Computer Physics Communications
Record number
1134560
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