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)


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.


Elapse Time Single Instruction Multiple Data Computational Core High Level Programming Language Active Thread 
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  1. 1.
    Kirk, D.B., Hwu, W.W.: Programming massively parallel processors. Morgan Kaufmann, San Francisco (2010)Google Scholar
  2. 2.
    CUDA ZONE website, (last access 06/04/2011)
  3. 3.
    Gervasi, O., Manuali, C., Laganà, A., Costantini, A.: On the restructuring of a molecular simulator as a Grid service in Chemistry and Material Science Applications on Grid Infrastructure. In: ICTP. Lecture Notes, vol. 24, pp. 63–81 (2009)Google Scholar
  4. 4.
    Skouteris, D., Pacifici, L., Laganà, A.: Time-dependent wavepacket calculations for the N (4 S) + N2 (1Σ +  g ) system on a LEPS surface: inelastic and reactive probabilities. Mol. Phys. 102, 2237–2248 (2004)CrossRefGoogle Scholar
  5. 5.
    Balakrishnan, N., Kalyanaraman, C., Sathyamurthy, N.: Time-dependent quantum mechanical approach to reactive scattering and related processes. Phys. Rep. 280, 79–144 (1997)CrossRefGoogle Scholar
  6. 6.
    Althorpe, S.C., Clary, D.C.: Quantum scattering calculations on chemical reactions. Ann. Rev. Phys. Chem. 54, 493–529 (2003)CrossRefGoogle Scholar
  7. 7.
    Balint-Kurti, G.G., Gray, S.K.: Quantum dynamics with real wavepackets, including application to three-dimensional (J=0)D + H2 → HD+H reactive scattering. J. Chem. Phys. 108, 950–962 (1998)CrossRefGoogle Scholar
  8. 8.
    Mandelshtam, V.A., Taylor, H.S.: Spectral projection approach to the quantum scattering calculations. J. Chem. Phys. 102, 7390–7400 (1995)CrossRefGoogle Scholar
  9. 9.
    Mandelshtam, V.A., Taylor, H.S.: A simple recursion polynomial expansion of the Green’s function with absorbing boundary conditions. Application to the reactive scattering. J. Chem. Phys. 103, 2903–2908 (1995)CrossRefGoogle Scholar
  10. 10.
    Balint-Kurti, G.G.: Time dependent quantum approaches to chemical reactivity. In: Laganà, A., Riganelli, A. (eds.), vol. 75, pp. 74–87. Springer, Heidelberg (2000)Google Scholar
  11. 11.
    COMPCHEM website, (last access 06/04/2011)
  12. 12.
    EGI website, (last access 06/04/2011)
  13. 13.
    Flynn, M.: Some computer organizations and their effectiveness. IEEE Trans. Comput. 21, 948–960 (1972)CrossRefzbMATHGoogle Scholar
  14. 14.
    NVIDIA BLAS Library, (last access 06/04/2011)
  15. 15.
    NVIDIA FFT Library, (last access 06/04/2011)
  16. 16.
    FFTW website, (last access 06/04/2011)

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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