Rotation-vibration calculations using massively parallel computers (Q1299635): Difference between revisions
From MaRDI portal
Added link to MaRDI item. |
Created claim: Wikidata QID (P12): Q57188305, #quickstatements; #temporary_batch_1707252663060 |
||
Property / Wikidata QID | |||
Property / Wikidata QID: Q57188305 / rank | |||
Normal rank |
Revision as of 00:23, 7 February 2024
scientific article
Language | Label | Description | Also known as |
---|---|---|---|
English | Rotation-vibration calculations using massively parallel computers |
scientific article |
Statements
Rotation-vibration calculations using massively parallel computers (English)
0 references
1 February 2000
0 references
A parallel version of the discrete variable representation (DVR) is developed in order to calculate the rotation-vibration energy levels of three-atomic molecules. Parallel implementations of the DVR3D program suite [cf. \textit{J. Tennyson, J. R. Henderson} and \textit{H. G. Fulton}, Comput. Phys. Commun. 86, 175 (1995)] are presented. The new suite shows good scalability. Sample calculations are presented for water at its dissociation limit. The tests favour the use of iterative diagonalization procedures.
0 references
discrete variable representation
0 references
rotation
0 references
matrix diagonalization
0 references
vibration
0 references
parallel computation
0 references
three-atomic molecules
0 references