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Parallel Calculation of Electron Multiple Scattering Using Lanczos Algorithms

Published

Author(s)

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

Abstract

Real space multiple scattering calculations of the elctronic density of states and x-ray spectra in solids typically scale as the cube of the system and basis set size, and hence are highly demanding computationally. For example, calculations near the Si K-edge require clusters of order 103 atoms with s, p, and d states to converge adequately, and hence ~ 100 inversions of 9000 x 9000 matrices.
Citation
Physical Review B (Condensed Matter and Materials Physics)
Volume
65
Issue
No. 10

Keywords

EXAFS, Lanczos, parallel computing, XANES

Citation

Bouldin, C. , Ankudinov, A. , Rehr, J. , Sims, J. and Hung, H. (2002), Parallel Calculation of Electron Multiple Scattering Using Lanczos Algorithms, Physical Review B (Condensed Matter and Materials Physics) (Accessed July 15, 2024)

Issues

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Created March 1, 2002, Updated February 19, 2017