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 December 12, 2024)
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Parallel Calculation of Electron Multiple Scattering Using Lanczos Algorithms
Published
Author(s)
, A L. Ankudinov, J J. Rehr, ,
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
Pub Type
Journals
Keywords
EXAFS, Lanczos, parallel computing, XANES
Citation
Issues
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Created March 1, 2002, Updated February 19, 2017