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Time Dependent Quantum Reactive Scattering on GPU

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Computational Science and Its Applications - ICCSA 2011 (ICCSA 2011)

Part of the book series: Lecture Notes in Computer Science ((LNTCS,volume 6784))

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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.

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References

  1. Kirk, D.B., Hwu, W.W.: Programming massively parallel processors. Morgan Kaufmann, San Francisco (2010)

    Google Scholar 

  2. CUDA ZONE website, http://www.nvidia.it/object/cuda_home_new_it.html (last access 06/04/2011)

  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. 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)

    Article  Google Scholar 

  5. Balakrishnan, N., Kalyanaraman, C., Sathyamurthy, N.: Time-dependent quantum mechanical approach to reactive scattering and related processes. Phys. Rep. 280, 79–144 (1997)

    Article  Google Scholar 

  6. Althorpe, S.C., Clary, D.C.: Quantum scattering calculations on chemical reactions. Ann. Rev. Phys. Chem. 54, 493–529 (2003)

    Article  Google Scholar 

  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)

    Article  Google Scholar 

  8. Mandelshtam, V.A., Taylor, H.S.: Spectral projection approach to the quantum scattering calculations. J. Chem. Phys. 102, 7390–7400 (1995)

    Article  Google Scholar 

  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)

    Article  Google Scholar 

  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. COMPCHEM website, http://compchem.unipg.it (last access 06/04/2011)

  12. EGI website, http://uf2011.egi.eu/ (last access 06/04/2011)

  13. Flynn, M.: Some computer organizations and their effectiveness. IEEE Trans. Comput. 21, 948–960 (1972)

    Article  MATH  Google Scholar 

  14. NVIDIA BLAS Library, http://developer.download.nvidia.com/.../CUBLAS_Library_2.0.pdf (last access 06/04/2011)

  15. NVIDIA FFT Library, http://developer.download.nvidia.com/.../CUFFT_Library_1.1.pdf (last access 06/04/2011)

  16. FFTW website, http://www.fftw.org (last access 06/04/2011)

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Author information

Authors and Affiliations

  1. Department of Chemistry, University of Perugia, via Elce di Sotto, 8, 06123, Perugia, Italy

    Leonardo Pacifici, Dimitris Skouteris & Antonio Laganà

  2. Department of Mathematics and Informatics, University of Perugia, via Vanvitelli, 1, 06123, Perugia, Italy

    Danilo Nalli

Authors
  1. Leonardo Pacifici
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  2. Danilo Nalli
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  3. Dimitris Skouteris
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  4. Antonio Laganà
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Editor information

Editors and Affiliations

  1. L.I.S.U.T. - D.A.P.I.T., Basilicata University Potenza, 10, Viale dell’Ateneo Lucano, 85100, Potenza, Italy

    Beniamino Murgante

  2. Department of Mathematics and Computer Science, University of Perugia, Via Vanvitelli, 1, 06123, Perugia, Italy

    Osvaldo Gervasi

  3. Department of Applied Mathematics and Computational Sciences, University of Cantabria, Avda. de los Castros, s/n, C.P. 39005, Santander, Spain

    Andrés Iglesias

  4. School of Business Systems, Monash University, 3800, Clayton, VIC, Australia

    David Taniar

  5. Department of Intelligent Informatics, Kyushu Sangyo University, 2-3-1 Matsukadai, Higashi-ku, 813-8503, Fukuoka, Japan

    Bernady O. Apduhan

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© 2011 Springer-Verlag Berlin Heidelberg

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Pacifici, L., Nalli, D., Skouteris, D., Laganà, A. (2011). Time Dependent Quantum Reactive Scattering on GPU. In: Murgante, B., Gervasi, O., Iglesias, A., Taniar, D., Apduhan, B.O. (eds) Computational Science and Its Applications - ICCSA 2011. ICCSA 2011. Lecture Notes in Computer Science, vol 6784. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-21931-3_33

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  • DOI: https://doi.org/10.1007/978-3-642-21931-3_33

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-642-21930-6

  • Online ISBN: 978-3-642-21931-3

  • eBook Packages: Computer ScienceComputer Science (R0)

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