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Shared Memory Parallelization of the Multi-Configuration Time-Dependent Hartree Method and Application to the Dynamics and Spectroscopy of the Protonated Water-Dimer

In: High Performance Computing in Science and Engineering `07

Author

Listed:
  • Michael Brill

    (Universität Heidelberg, Theoretische Chemie, Physikalisch-Chemisches Institut)

  • Oriol Vendrell

    (Universität Heidelberg, Theoretische Chemie, Physikalisch-Chemisches Institut)

  • Fabien Gatti

    (Universite de Montpellier II, LDSMS (UMR 536-CNRS), CC 014)

  • Hans-Dieter Meyer

    (Universität Heidelberg, Theoretische Chemie, Physikalisch-Chemisches Institut)

Abstract

For the understanding of physical processes on a molecular scale it is convenient to study the underlying dynamics by wavepacket propagation. Many different propagation schemes have been developed in the past, reaching from the numerically exact standard method, that can only treat very small systems to approximate ones like the time dependent Hartree method (TDH). One of those methods, the multi-configuration time-dependent Hartree (MCTDH) method, has been developed in Heidelberg and it has proved its capability to treat large systems (> 9 degrees of freedom) fully quantum mechanically and with high accuracy.

Suggested Citation

  • Michael Brill & Oriol Vendrell & Fabien Gatti & Hans-Dieter Meyer, 2008. "Shared Memory Parallelization of the Multi-Configuration Time-Dependent Hartree Method and Application to the Dynamics and Spectroscopy of the Protonated Water-Dimer," Springer Books, in: Wolfgang E. Nagel & Dietmar Kröner & Michael Resch (ed.), High Performance Computing in Science and Engineering `07, pages 141-155, Springer.
    • Handle: RePEc:spr:sprchp:978-3-540-74739-0_10
    DOI: 10.1007/978-3-540-74739-0_10
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