Rapid calculation of x-ray absorption near edge structure using parallel computation

• Published in: X-ray spectrometry 2001-11, Vol.30 (6), p.431-434
• Main Authors: Bouldin, C., Sims, J., Hung, H., Rehr, J. J., Ankudinov, A. L.
• Format: Article
• Language: English
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Exact sciences and technology; Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation; Other interactions of matter with particles and radiation; Physics; X-ray absorption and absorption edges; X-ray absorption spectra
• ISSN: 0049-8246; 1097-4539
• DOI: 10.1002/xrs.524

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.