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A parallel Green's operator for multidimensional quantum scattering calculations
Author(s) -
Edlund Åke,
Peskin Uri
Publication year - 1998
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/(sici)1097-461x(1998)69:2<167::aid-qua4>3.0.co;2-t
Subject(s) - speedup , operator (biology) , scattering , wave function , linear subspace , boundary value problem , variable (mathematics) , representation (politics) , quantum , scattering theory , mathematics , quantum mechanics , physics , mathematical analysis , computer science , parallel computing , geometry , chemistry , biochemistry , repressor , politics , transcription factor , political science , law , gene
A parallel algorithm for computing multidimensional scattering wave functions is introduced. The inhomogeneous scattering (Lippmann–Schwinger) equation is solved within the discrete variable representation with absorbing boundary conditions, using iterative (Krylov) methods. A parallel Green's operator enables one to distribute the wave function to orthogonal subspaces in which it is processed in parallel. Application to a model problem of electron scattering in a three‐dimensional rectangular quantum wire is given. Speedup is demonstrated with an increasing number of processors and with increasing dimensions and/or sampling density. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 167–173, 1998