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Parallelization of the quantum dynamics code for cluster architecture and its applications to the Gross–Pitaevskii equation
Author(s) -
Gorecki Adam,
Bala Piotr,
Lesyng Bogdan
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20828
Subject(s) - cluster (spacecraft) , quantum , code (set theory) , gross–pitaevskii equation , nonlinear system , fast fourier transform , representation (politics) , field (mathematics) , computer science , computational science , parallel computing , algorithm , physics , quantum mechanics , mathematics , pure mathematics , set (abstract data type) , politics , political science , law , programming language
We present a parallel version of a quantum dynamics (QD) algorithm in a wave function representation. The algorithm has been optimized for a Linux cluster as well as for Cray T3E, using a parallel version of a three‐dimensional FFT library. We have applied this algorithm for solving the nonlinear Gross–Pitaevskii equation (GPE), which describes the evolution of Bose–Einstein condensates (BEC) in the mean field approximation. Our method reduces the computational time and allows the study of nonlinear quantum systems. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006