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Time Dependent Quantum Reactive Scattering on GPU

  • Leonardo Pacifici
  • Danilo Nalli
  • Dimitris Skouteris
  • Antonio Laganà
Part of the Lecture Notes in Computer Science book series (LNCS, volume 6784)

Abstract

The computational core of the time dependent (TD) wavepacket program RWAVEPR has been implemented on a NVIDIA GPU of the GTX class. The TD program is a quantum wavepacket code that integrates the time-dependent Schrödinger equation for the generic atom-diatom reaction. In particular, the work has focused on the propagation procedure of the program, represented by the miham and lowpass routines, by implementing a fine grain model of parallelism on the GPU. Various features of the NVIDIA GPU have been exploited and different models of parallelism have been implemented and tested. Elapsed times and speed-ups for an atom-diatom chemical reaction have been calculated on the GPU and compared with the related CPU ones.

Keywords

Elapse Time Single Instruction Multiple Data Computational Core High Level Programming Language Active Thread 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag Berlin Heidelberg 2011

Authors and Affiliations

  • Leonardo Pacifici
    • 1
  • Danilo Nalli
    • 2
  • Dimitris Skouteris
    • 1
  • Antonio Laganà
    • 1
  1. 1.Department of ChemistryUniversity of PerugiaPerugiaItaly
  2. 2.Department of Mathematics and InformaticsUniversity of PerugiaPerugiaItaly

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