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@ARTICLE{Zhang:877586,
      author       = {Zhang, Xiao and Achilles, Sebastian and Winkelmann, Jan and
                      Haas, Roland and Schleife, André and Di Napoli, Edoardo},
      title        = {{S}olving the {B}ethe-{S}alpeter equation on massively
                      parallel architectures},
      journal      = {Computer physics communications},
      volume       = {267},
      issn         = {0010-4655},
      address      = {Amsterdam},
      publisher    = {North Holland Publ. Co.},
      reportid     = {FZJ-2020-02308},
      pages        = {108081},
      year         = {2021},
      abstract     = {The last ten years have witnessed fast spreading of
                      massively parallel computing clusters, from leading
                      supercomputing facilities down to the average university
                      computing center. Many companies in the private sector have
                      undergone a similar evolution. In this scenario, the
                      seamless integration of software and middleware libraries is
                      a key ingredient to ensure portability of scientific codes
                      and guarantees them an extended lifetime. In this work, we
                      describe the integration of the ChASE library, a modern
                      parallel eigensolver, into an existing legacy code for the
                      first-principles computation of optical properties of
                      materials via solution of the Bethe-Salpeter equation for
                      the optical polarization function. Our numerical tests show
                      that, as a result of integrating ChASE and parallelizing the
                      reading routine, the code experiences a remarkable speedup
                      and greatly improved scaling behavior on both multi- and
                      many-core architectures. We demonstrate that such a
                      modernized BSE code will, by fully exploiting parallel
                      computing architectures and file systems, enable domain
                      scientists to accurately study complex material systems that
                      were not accessible before.},
      cin          = {JSC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {5111 - Domain-Specific Simulation $\&$ Data Life Cycle Labs
                      (SDLs) and Research Groups (POF4-511) / Simulation and Data
                      Laboratory Quantum Materials (SDLQM) (SDLQM)},
      pid          = {G:(DE-HGF)POF4-5111 / G:(DE-Juel1)SDLQM},
      typ          = {PUB:(DE-HGF)16},
      eprint       = {2006.08498},
      howpublished = {arXiv:2006.08498},
      archivePrefix = {arXiv},
      SLACcitation = {$\%\%CITATION$ = $arXiv:2006.08498;\%\%$},
      UT           = {WOS:000681244600014},
      doi          = {10.1016/j.cpc.2021.108081},
      url          = {https://juser.fz-juelich.de/record/877586},
}