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@ARTICLE{Taherivardanjani:902706,
      author       = {Taherivardanjani, Shima and Elfgen, Roman and Reckien,
                      Werner and Suarez, Estela and Perlt, Eva and Kirchner,
                      Barbara},
      title        = {{B}enchmarking the {C}omputational {C}osts and {Q}uality of
                      {V}ibrational {S}pectra from {A}b {I}nitio {S}imulations},
      journal      = {Advanced theory and simulations},
      volume       = {5},
      number       = {1},
      issn         = {2513-0390},
      address      = {Weinheim},
      publisher    = {Wiley-VCH Verlag},
      reportid     = {FZJ-2021-04493},
      pages        = {2100293 -},
      year         = {2022},
      abstract     = {The scaling behavior of ab initio molecular dynamics
                      simulations for the different size bulk systems of liquid
                      methanol is presented and thereby the characteristics of
                      every system performing on either a local compute cluster or
                      a supercomputer are analyzed. Additionally, the influence of
                      different parameters on the quality of the infrared and
                      Raman spectra is investigated using different simulation
                      frameworks, including time step, convergence criteria,
                      density functional approximation, and basis set. Both the
                      maximally localized Wannier functions and the radical
                      Voronoi tessellation approaches are employed to evaluate
                      vibrational spectra from the trajectories. The results of
                      infrared and Raman spectra are classified in two frequency
                      regions, 500 to 1600 cm−1 and 2500 to 4000 cm−1, in
                      order to compare and discuss the experimental spectra and
                      the results derived from ab initio molecular dynamics
                      simulations comprehensively. The outcome of this study
                      guides future experimental and theoretical researchers in
                      order to acquire a profound perception into vibrational
                      spectra, which evolves the way of elucidating molecular
                      structure.},
      cin          = {JSC},
      ddc          = {050},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {5122 - Future Computing $\&$ Big Data Systems (POF4-512)},
      pid          = {G:(DE-HGF)POF4-5122},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000720628600001},
      doi          = {10.1002/adts.202100293},
      url          = {https://juser.fz-juelich.de/record/902706},
}