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

Published

December 1, 2001

Author(s)

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

Abstract

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.

Citation

X-Ray Spectrometry

Volume

30

Issue

No. 6

Pub Type

Journals

Keywords

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

Citation

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 November 28, 2023)