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@MISC{WU:1005428,
      author       = {WU, Xinzhe and Di Napoli, Edoardo},
      title        = {{C}h{ASE}-library/{C}h{ASE}: {C}h{ASE} v1.3.0. {M}ajor
                      release.},
      reportid     = {FZJ-2023-01465},
      year         = {2023},
      abstract     = {This release features a number of changes in the parallel
                      implementation and the algorithm. The QR factorization,
                      which was previously done redundantly on each MPI process,
                      is not parallelized on a 1D sub-grid of the 2D MPI cartesian
                      grid. As a consequence of the additional parallelization,
                      the number and structure of the workspace buffers has
                      changed greatly diminishing the memory footprint of the
                      entire library The use of the postApplication function has
                      been substituted with the result that some of the
                      communication is now hidden behind computation during the
                      execution of the Rayleigh-Ritz kernel and the Residual
                      kernel The parallel HouseholderQR algorithm has been
                      substituted with the CholeskyQR algorithm (and its more
                      stable variants). A mechanism to avoid failure of this
                      algorithm has been introduced based on numerical analysis
                      results. A new parallel random generator has been added to
                      reduce the time spent initializing the computation,
                      especially for large scale problems.},
      cin          = {JSC},
      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)33},
      doi          = {10.5281/ZENODO.7716786},
      url          = {https://juser.fz-juelich.de/record/1005428},
}