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

Modeling x-ray absorption near edge structure (XANES) requires computationa lly 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 t he Message Passing Interface (MPI) and is portable across most hardware and operating systems. We demonstrate the inverse scaling of the parallel algo rithm with the number of processors, and discuss how this approach to paral lel processing could be implemented in other multiple-scattering calculatio ns. Faster calculations should improve the applicability of ab initio XANES studies to many materials science problems. Published in 2001 by John Wile y & Sons, Ltd.