Parallel eigensolvers in plane-wave Density Functional Theory
  We consider the problem of parallelizing electronic structure computations in plane-wave Density Functional Theory. Because of the limited scalability of Fourier transforms, parallelism has to be found at the eigensolver level. We show how a recently proposed algorithm based on Chebyshev polynomials can scale into the tens of thousands of processors, outperforming block conjugate gradient algorithms for large computations. 
Antoine Levitt, Marc Torrent
physics.comp-ph cond-mat.mtrl-sci math.NA