Rotation-vibration calculations using massively parallel computers (Q1299635)
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| Language | Label | Description | Also known as |
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| English | Rotation-vibration calculations using massively parallel computers |
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Rotation-vibration calculations using massively parallel computers (English)
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1 February 2000
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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.
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discrete variable representation
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rotation
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matrix diagonalization
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vibration
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parallel computation
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three-atomic molecules
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