Advertisement

Grid-Technology for Chemical Reactions Calculation

Chapter
  • 484 Downloads
Part of the Lecture Notes in Computer Science book series (LNCS, volume 5890)

Abstract

We discuss a possible strategy for implementing a grid-based approach to realizing the immense computational resources required to compute reactive molecular scattering cross sections and rate constants.

Keywords

Potential Energy Surface Grid Technology Lagrange Surface Reactive Scattering Multichannel Scattering 
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.

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1.
    Foster, I., Kesselman, C., Tuecke, S.: The Anatomy of the Grid: Enabling Virtual Organisations. International Journal of Supercomputer Applications 15(3), 200–222 (2001)CrossRefGoogle Scholar
  2. 2.
    Nishikava, T., Nagashima, U., Sekiguchi, S.: Design and Implementation of Intelligent Scheduler for Gaussian Portal on Quantum Chemistry Grid. In: Sloot, P.M.A., Abramson, D., Bogdanov, A.V., Gorbachev, Y.E., Dongarra, J., Zomaya, A.Y. (eds.) ICCS 2003, Part III. LNCS, vol. 2659, pp. 244–253. Springer, Heidelberg (2003)CrossRefGoogle Scholar
  3. 3.
    Baldrige, K.K., Greenberg, J.P.: Management of Web and Associated Grid Technologires for Quantum Chemistry Computation. In: Sloot, P.M.A., Abramson, D., Bogdanov, A.V., Dongarra, J.J., Zomaya, A.Y., Gorbachev, Y.E. (eds.) ICCS 2003, Part IV. LNCS, vol. 2658, pp. 111–121. Springer, Heidelberg (2003)CrossRefGoogle Scholar
  4. 4.
    Sudholt, W., Baldridge, K., Abramson, D., Enticott, C., Garic, S.: Parameter Scan of an Effective Group Difference Pseudopotential Using Grid Computing. New Generation Computing 22, 125–135 (2004)CrossRefGoogle Scholar
  5. 5.
  6. 6.
  7. 7.
    Pack, R.T., Parker, G.A.: Quantum reactive scattering in three dimensions using hyperspherical (APH) coordinates. Theory J. Chem. Phys. 87, 3888 (1987)Google Scholar
  8. 8.
    Edmonds, A.R.: Angular Momentum in Quantum Mechanics. Princeton University Press, Princeton (1960)Google Scholar
  9. 9.
    Gevorkyan, A.S., Ghulian, A.V., Barseghyan, A.R.: Modeling of the Potential Energy Surface of Regrouping Reaction in Collinear Three-Atom Collision System Using Nonlinear Optimization. In: Sloot, P.M.A., Abramson, D., Bogdanov, A.V., Dongarra, J.J., Zomaya, A.Y., Gorbachev, Y.E. (eds.) ICCS 2003, Part II. LNCS, vol. 2658, pp. 545–554. Springer, Heidelberg (2003)CrossRefGoogle Scholar
  10. 10.
    Krylov, N.S.: Works by abroad of statistical physics. In: Fok, A. (ed.), Moscow, p. 205. Academy of Scince SSSR (1950) (in Russian)Google Scholar
  11. 11.
    Nyman, G., Yu, H.-G.: Quantum theory of bimolecular chemical reactions. Rep. Prog. Phys. 63, 1001 (2000)CrossRefGoogle Scholar
  12. 12.
    Bogdanov, A.V., Gevorkyan, A.S., Grigoryan, A.G.: Bifurcations in trajectory problem as a cause of internal-time singularities and the onset of quantum (wave) chaos. Tech. Phys. Lett. 25, 637 (1999)CrossRefGoogle Scholar
  13. 13.
    Bogdanov, A.V., Gevorkyan, A.S., Grigoryan, A.G.: Internal Time Peculiarities as a Cause of Bifurcations Arising in Classical Trajectory Problem and Quantum Chaos Creation in Three body System. AMS/IP Studies in Advanced Mathematics 13, 69–80 (1999)MathSciNetGoogle Scholar
  14. 14.
    Bogdanov, A.V., Gevorkyan, A.S., Udalov, A.A.: Numerical investigation of Quantum Chaos in the Problem of Multichannel Scattering in Three Body System. In: Alexandrov, V.N., Dongarra, J., Juliano, B.A., Renner, R.S., Tan, C.J.K. (eds.) ICCS-ComputSci 2001. LNCS, vol. 2073, pp. 473–482. Springer, Heidelberg (2001)CrossRefGoogle Scholar
  15. 15.
    Maslov, V.P., Fedoryuk, M.V.: Semiclassical Approximation in Quantum Mechanics. Reidel, Dordrecht (1981)Google Scholar
  16. 16.
    Johnston, W.E.: The NASA IPG Engineering Team, and The DOE Science Grid Team Implementing production GridGoogle Scholar
  17. 17.
    Abramson, D., Giddy, J., Kotler, L.: High Performance Parametric Modeling with Nimrod/G: Killer Application for the Global Grid? In: International Parallel and Distributed Processing Symposium (IPDPS), Cancun, Mexico, May 2000, pp. 520–528 (2000), http://www.csse.monash.edu.au/~davida/nimrod/
  18. 18.
    Shoshmina, I., Bogdanov, A.V., Abramson, D.: Whither the Grid? In: Proceedings of the International Conference Distributed Computing and Grid Technologies in Science and Education, July 2004, pp. 405–412. JINR, Dubna (2004)Google Scholar
  19. 19.
    Krzhizhanovskaya, V.V., Gorbachev, Y.E., Sloot, P.M.A.: A Grid-based Problem-solving Environment for Simulation of Plasma Enhanced Chemical Vapor Deposition. In: Book of abstracts of the International Conference Distributed Computing and Grid Technologies in Science and Education, June 29 - July 2, pp. 89–90. JINR, Dubna (2004)Google Scholar

Copyright information

© Springer-Verlag Berlin Heidelberg 2010

Authors and Affiliations

  1. 1.School of ChemistryUniversity of BristolBristolUK
  2. 2.Institute for High Performance Computing and Integrated SystemsSt.-PetersburgRussia
  3. 3.Institute for Informatics and Automation ProblemsNAS of ArmeniaYerevan
  4. 4.St.-Petersburg State Polytechnical UniversitySt.-PetersburgRussia
  5. 5.Yerevan Physical InstituteYerevan
  6. 6.Goteborg UniversityGoteborgSweden

Personalised recommendations