Parallel calculation of electron multiple scattering using Lanczos algorithms

  title={Parallel calculation of electron multiple scattering using Lanczos algorithms},
  author={Alexei L. Ankudinov and Charles E. Bouldin and John J. Rehr and Jared Sims and Hao-Shun Hung},
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 orderNR atoms ands, p, andd states for convergence, with NR between about 10 –10; for this case about 10 2 

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