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Scaling with number of atoms improves. For example a blocked conjugate gradient algorithm can be used to optimize the wavefunctions, which provides the possibility to parallelize over the states within one block. Instead of a single eigenstate, as in the band-by-band scheme, nbdblock states are determined at the same time, where nbdblock is the number of bands in one block. Of course this leads to a small increase in the time that is needed to orthogonalize the eigenvectors with respect to those obtained previously.
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Org/. 9. V. Eyert. A comparative study on methods for convergence acceleration of iterative vector sequences. , 124:271, 1995. 10. X. -M. Beuken, R. Caracas, F. Detraux, M. -M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. -Y. C. Allan. First-principles computation of material properties: the ABINIT software project. Comp. Mat. , 25:478, 2002. 11. D. Malony, V. Mertsiotakis, and A. Quick. Automatic scalability analysis of parallel programs based on modeling techniques.