Premium
Rapid calculation of x‐ray absorption near edge structure using parallel computation
Author(s) -
Bouldin C.,
Sims J.,
Hung H.,
Rehr J. J.,
Ankudinov A. L.
Publication year - 2001
Publication title -
x‐ray spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.447
H-Index - 45
eISSN - 1097-4539
pISSN - 0049-8246
DOI - 10.1002/xrs.524
Subject(s) - computation , enhanced data rates for gsm evolution , absorption (acoustics) , x ray , computer science , computational science , parallel computing , optics , computational physics , physics , algorithm , telecommunications
Modeling x‐ray absorption near edge structure (XANES) requires computationally intensive calculations. We show that parallel processing can reduce the time required for XANES calculations by a factor of up to 50 over standard desktop computers. Parallel processing is implemented in our codes using the Message Passing Interface (MPI) and is portable across most hardware and operating systems. We demonstrate the inverse scaling of the parallel algorithm with the number of processors, and discuss how this approach to parallel processing could be implemented in other multiple‐scattering calculations. Faster calculations should improve the applicability of ab initio XANES studies to many materials science problems. Published in 2001 by John Wiley & Sons, Ltd.