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Rapid Calculation of X-Ray Absorption Near Edge Structure Using Parallel Computation



Charles E. Bouldin, June E. Sims, Howard Hung, J J. Rehr, A L. Ankudinov


Modeling x-ray absorption near edge structure (XANES) requires computationally intensive calculations. We show that parallel processing reduces the time required for XANES calculations by a factor of up to 50 over desktop computers. Parallel processing is implemented using the Message Passing Interface (MPI) and is portable across most hardware and operating systems. We demonstrate the scaling of the parallel algorithm with the number of processors, and discuss how this approach to parallel processing could be implemented in other x-ray calculations. Faster calculations should improve the applicability of ab intio XANES studies to many materials science problems.
X-Ray Spectrometry
No. 6


EXAFS, Parallel computing, theory, x-ray, XANES


Bouldin, C. , Sims, J. , Hung, H. , Rehr, J. and Ankudinov, A. (2001), Rapid Calculation of X-Ray Absorption Near Edge Structure Using Parallel Computation, X-Ray Spectrometry (Accessed June 17, 2024)


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Created December 1, 2001, Updated February 19, 2017