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

Michael Brill, Oriol Vendrell, Fabien Gatti and Hans-Dieter Meyer
Additional contact information
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

A chapter in High Performance Computing in Science and Engineering `07, 2008, pp 141-155 from Springer

Abstract: 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.

Keywords: Potential Energy Surface; Parallel Part; Ground Vibrational State; Quantum Molecular Dynamic; Doublet Structure (search for similar items in EconPapers)
Date: 2008
References: Add references at CitEc
Citations:

There are no downloads for this item, see the EconPapers FAQ for hints about obtaining it.

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-540-74739-0_10

Ordering information: This item can be ordered from
http://www.springer.com/9783540747390

DOI: 10.1007/978-3-540-74739-0_10

Access Statistics for this chapter

More chapters in Springer Books from Springer
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().