Parallel calculation of electron multiple scattering using Lanczos algorithms

@article{Ankudinov2002ParallelCO,
  title={Parallel calculation of electron multiple scattering using Lanczos algorithms},
  author={A. Ankudinov and C. Bouldin and J. Rehr and J. Sims and Hai-Lung Hung},
  journal={Physical Review B},
  year={2002},
  volume={65},
  pages={104107}
}
  • A. Ankudinov, C. Bouldin, +2 authors Hai-Lung Hung
  • Published 2002
  • Physics
  • Physical Review B
  • Real space multiple scattering calculations of the electronic 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, such x-ray absorption near edge structure (XANES) calculations typically require clusters of order ${N}_{R}$ atoms and s, p, and d states for convergence, with ${N}_{R}$ between about ${10}^{2}--{10}^{3};$ for this case about ${10}^{2}$ inversions of ${9N}_{R}\ifmmode… CONTINUE READING

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