Numerically-Exact Schrödinger Dynamics of Closed and Open Many-Boson Systems with the MCTDHB Package

Axel U. J. Lode (), Kaspar Sakmann, Rostislav A. Doganov, Julian Grond, Ofir E. Alon, Alexej I. Streltsov and Lorenz S. Cederbaum
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Axel U. J. Lode: Universität Heidelberg, Theoretische Chemie, Physikalisch-Chemisches Institut
Kaspar Sakmann: Stanford University, Department of Physics
Rostislav A. Doganov: Özyilmaz Group, National University of Singapore, Department of Physics
Julian Grond: Universität Heidelberg, Theoretische Chemie, Physikalisch-Chemisches Institut
Ofir E. Alon: University of Haifa at Oranim, Department of Physics
Alexej I. Streltsov: Universität Heidelberg, Theoretische Chemie, Physikalisch-Chemisches Institut
Lorenz S. Cederbaum: Universität Heidelberg, Theoretische Chemie, Physikalisch-Chemisches Institut

A chapter in High Performance Computing in Science and Engineering ‘13, 2013, pp 81-92 from Springer

Abstract: Abstract The quantum many-body dynamics of indistinguishable, interacting particles are described by the time-dependent many-body Schrödinger equation (TDSE). The TDSE constitutes a difficult problem and is not solvable analytically in most cases. The present review article expedites and benchmarks the capabilities of a novel theoretical method, the multiconfigurational time-dependent Hartree method for bosons (MCTDHB) that is designed for solving the TDSE of interacting bosonic particles. The MCTDHB package is a software implementation that solves the equations of motion of MCTDHB numerically. It is assessed with a benchmark versus an analytically treatable model of trapped interacting bosons (a closed system) that the MCTDHB is capable of solving the TDSE for bosons numerically exactly, i.e., to any desired numerical precision. Furthermore, the structure and parallelization of the MCTDHB package as well as an application to the tunneling to open space dynamics [Proc. Natl. Acad. Sci. USA, 109, 13521 (2012)] are discussed.

Keywords: OpenMP Directive; Memory Parallelization; Intel Math Kernel Library; Distribute Memory Parallelization; Open Space Dynamic (search for similar items in EconPapers)
Date: 2013
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DOI: 10.1007/978-3-319-02165-2_7

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