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@INPROCEEDINGS{DiNapoli:811970,
      author       = {Di Napoli, Edoardo and Schleife, Andre},
      title        = {{A}pplication of the {C}h{ASE} eigensolver to excitonic
                      {H}amiltonians},
      reportid     = {FZJ-2016-04274},
      year         = {2016},
      abstract     = {Numerically solving the Bethe-Salpeter equation for the
                      optical polarization function is a very successful approach
                      for describing excitonic effects in first-principles
                      simulations of materials. Converged results for optical
                      spectra and exciton binding energies are directly comparable
                      to experiment and are of predictive quality, thus allowing
                      for computational materials design. However, these accurate
                      results come at high computational cost: For modern complex
                      materials this approach leads to large, dense matrices with
                      sizes reaching up to n~400k. Since the experimentally most
                      relevant exciton binding energies require only the lowest
                      eigenpairs of these matrices, iterative schemes are a
                      feasible alternative to prohibitively expensive direct
                      diagonalization.The Chebyshev Accelerated Subspace iteration
                      Eigensolver (ChASE), which is developed at JSC, is an ideal
                      solver for solving such large dense eigenvalue problems.
                      ChASE leverages on the preponderant use of BLAS 3
                      subroutines to achieve close-to-peak performance. Moreover,
                      the code is parallelized for many- and multi-core platforms.
                      In the initial phase of the project we are conducting
                      feasibility tests comparing the shared memory
                      parallelization of ChASE with the state-of-the-art direct
                      eigensolver on problems ranging from n~20k up to n~60k. The
                      long-term objective is to develop a distributed CPU/GPU
                      parallelization of ChASE in order to solve larger
                      eigenproblems by effectively exploiting heterogeneous
                      multi-GPU architectures.},
      month         = {Jun},
      date          = {2016-06-27},
      organization  = {Joint Laboratory for Extreme Scale
                       Computing, Lyon (France), 27 Jun 2016 -
                       29 Jun 2016},
      subtyp        = {Other},
      cin          = {JSC},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {511 - Computational Science and Mathematical Methods
                      (POF3-511) / Simulation and Data Laboratory Quantum
                      Materials (SDLQM) (SDLQM)},
      pid          = {G:(DE-HGF)POF3-511 / G:(DE-Juel1)SDLQM},
      typ          = {PUB:(DE-HGF)31},
      url          = {https://juser.fz-juelich.de/record/811970},
}