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@ARTICLE{Baumeier:1037661,
      author       = {Baumeier, Björn and Wehner, Jens and Renaud, Nicolas and
                      Ruiz, Felipe Zapata and Halver, Rene and Madhikar, Pranav
                      and Gerritsen, Ruben and Tirimbo, Gianluca and Sijen, Javier
                      and Rosenberger, David and Brown, Joshua S. and Sundaram,
                      Vivek and Krajniak, Jakub and Bernhardt, Marvin and
                      Junghans, Christoph},
      title        = {{VOTCA}: multiscale frameworks for quantum and classical
                      simulations in soft matter},
      journal      = {The journal of open source software},
      volume       = {9},
      number       = {99},
      issn         = {2475-9066},
      reportid     = {FZJ-2025-00826},
      pages        = {6864},
      year         = {2024},
      abstract     = {Many physical phenomena in liquids and soft matter are
                      multiscale by nature and can involveprocesses with quantum
                      and classical degrees of freedom occurring over a vast range
                      of length-and timescales. Examples range from structure
                      formation processes of complex polymers oreven polymer
                      blends (Svaneborg $\&$ Everaers, 2023) on the classical side
                      to charge and energytransport and conversion processes (Lee
                      et al., 2019) involving explicit electronic and,
                      therefore,quantum information.The Versatile Object-oriented
                      Toolkit for Coarse-graining Applications (VOTCA)
                      providesmultiscale frameworks built on a comprehensive set
                      of methods for the development ofclassical coarse-grained
                      potentials (VOTCA-CSG) as well as state-of-the art excited
                      stateelectronic structure methods based on
                      density-functional and many-body Green’s functiontheories,
                      coupled in mixed quantum-classical models and used in
                      kinetic network models(VOTCA-XTP).},
      cin          = {JSC},
      ddc          = {004},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {5111 - Domain-Specific Simulation $\&$ Data Life Cycle Labs
                      (SDLs) and Research Groups (POF4-511)},
      pid          = {G:(DE-HGF)POF4-5111},
      typ          = {PUB:(DE-HGF)16},
      doi          = {10.21105/joss.06864},
      url          = {https://juser.fz-juelich.de/record/1037661},
}