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

Autor:	June E. Sims, A. L. Ankudinov, John J. Rehr, Howard Hung, Charles E. Bouldin
Rok vydání:	2001
Předmět:	Materials science Parallel processing (DSP implementation) Extended X-ray absorption fine structure Parallel algorithm Message Passing Interface Ab initio Parallel computing Absorption (electromagnetic radiation) Scaling Spectroscopy XANES
Zdroj:	X-Ray Spectrometry. 30:431-434
ISSN:	1097-4539 0049-8246
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::fcd38574065c7ea23716b99f87a83a0e https://doi.org/10.1002/xrs.524 Zobrazit plný text záznamu Plný text