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@ARTICLE{Blum:1031874,
      author       = {Blum, Volker and Asahi, Ryoji and Autschbach, Jochen and
                      Bannwarth, Christoph and Bihlmayer, Gustav and Blügel,
                      Stefan and Burns, Lori A. and Crawford, T. Daniel and
                      Dawson, William and de Jong, Wibe Albert and Draxl, Claudia
                      and Filippi, Claudia and Genovese, Luigi and Giannozzi,
                      Paolo and Govind, Niranjan and Hammes-Schiffer, Sharon and
                      Hammond, Jeff R. and Hourahine, Benjamin and Jain, Anubhav
                      and Kanai, Yosuke and Kent, Paul R C and Larsen, Ask Hjorth
                      and Lehtola, Susi and Li, Xiaosong and Lindh, Roland and
                      Maeda, Satoshi and Makri, Nancy and Moussa, Jonathan and
                      Nakajima, Takahito and Nash, Jessica A. and Oliveira, Micael
                      J. T. and Patel, Pansy D. and Pizzi, Giovanni and Pourtois,
                      Geoffrey and Pritchard, Benjamin P. and Rabani, Eran and
                      Reiher, Markus and Reining, Lucia and Ren, Xinguo and Rossi,
                      Mariana and Schlegel, H. Bernhard and Seriani, Nicola and
                      Slipchenko, Lyudmila V. and Thom, Alexander and Valeev,
                      Edward F. and Van Troeye, Benoit and Visscher, Lucas and
                      Vlcek, Vojtech and Werner, Hans-Joachim and Williams-Young,
                      David B. and Windus, Theresa},
      title        = {{R}oadmap on methods and software for electronic structure
                      based simulations in chemistry and materials},
      journal      = {Electronic structure},
      volume       = {6},
      number       = {4},
      issn         = {2516-1075},
      address      = {Philadelphia, PA},
      publisher    = {IOP Publishing Ltd.},
      reportid     = {FZJ-2024-05882},
      pages        = {042501},
      year         = {2024},
      abstract     = {This Roadmap article provides a succinct, comprehensive
                      overview of the state of electronic structure methods and
                      software for molecular and materials simulations. Seventeen
                      distinct sections collect insights by 51 leading scientists
                      in the field. Each contribution addresses the status of a
                      particular area, as well as current challenges and
                      anticipated future advances, with a particular eye towards
                      software related aspects and providing key references for
                      further reading. Foundational sections cover density
                      functional theory and its implementation in real-world
                      simulation frameworks, Green's function based many-body
                      perturbation theory, wave-function based and stochastic
                      electronic structure approaches, relativistic effects and
                      semiempirical electronic structure theory approaches.
                      Subsequent sections cover nuclear quantum effects, real-time
                      propagation of the electronic structure, challenges for
                      computational spectroscopy simulations, and exploration of
                      complex potential energy surfaces. The final sections
                      summarize practical aspects, including computational
                      workflows for complex simulation tasks, the impact of
                      current and future high-performance computing architectures,
                      software engineering practices, education and training to
                      maintain and broaden the community, as well as the status of
                      and needs for electronic structure based modeling from the
                      vantage point of industry environments. Overall, the field
                      of electronic structure software and method development
                      continues to unlock immense opportunities for future
                      scientific discovery, based on the growing ability of
                      computations to reveal complex phenomena, processes and
                      properties that are determined by the make-up of matter at
                      the atomic scale, with high precision.},
      cin          = {PGI-1},
      ddc          = {621.3},
      cid          = {I:(DE-Juel1)PGI-1-20110106},
      pnm          = {5211 - Topological Matter (POF4-521)},
      pid          = {G:(DE-HGF)POF4-5211},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:001374683700001},
      doi          = {10.1088/2516-1075/ad48ec},
      url          = {https://juser.fz-juelich.de/record/1031874},
}