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@INPROCEEDINGS{Wuttig:905428,
      author       = {Wuttig, Matthias},
      title        = {{F}unctional {M}aterials by {D}esign:{D}eveloping
                      {T}reasure {M}aps with {Q}uantum {C}hemistry},
      reportid     = {FZJ-2022-00669},
      year         = {2021},
      abstract     = {Scientists and practitioners have long dreamt of designing
                      materials with novel properties. Yet, a hundred years after
                      quantum mechanics lay the foundations for a systematic
                      description of the properties of solids, it is still not
                      possible to predict the best material in applications such
                      as photovoltaics, superconductivity or thermoelectric energy
                      conversion. This is a sign of the complexity of the problem,
                      which is often exacerbated by the need to optimize
                      conflicting material properties. Hence, one can ponder if
                      design routes for materials can be devised. In recent years,
                      the focus of our work has been on designing advanced
                      functional materials with attractive opto-electronic
                      properties, including phase change materials,
                      thermoelectrics, photonic switches and materials for
                      photovoltaics. To reach this goal, one can try to establish
                      close links between material properties and chemical
                      bonding. However, until recently it was quite difficult to
                      adequately quantify chemical bonds. Some developments in the
                      last decades, such as the quantum theory of atoms in
                      molecules [1] have provided the necessary tools to describe
                      bonds in solids quantitatively. Using these tools, it has
                      been possible to devise a map which separates different
                      bonding mechanisms [2]. This map can now be employed to
                      correlate chemical bonding with material properties [3].
                      Machine learning and property classification demonstrate the
                      potential of this approach. These insights are subsequently
                      employed to design phase change as well as thermoelectric
                      materials [4,5]. Yet, the discoveries presented here also
                      force us to revisit the concept of chemical bonds and bring
                      back a history of vivid scientific disputes about ‘the
                      nature of the chemical bond’.},
      month         = {Dec},
      date          = {2021-12-06},
      organization  = {MRS Fall Meeting, Boston (USA), 6 Dec
                       2021 - 8 Dec 2021},
      subtyp        = {Invited},
      cin          = {PGI-10},
      cid          = {I:(DE-Juel1)PGI-10-20170113},
      pnm          = {5233 - Memristive Materials and Devices (POF4-523)},
      pid          = {G:(DE-HGF)POF4-5233},
      typ          = {PUB:(DE-HGF)6},
      url          = {https://juser.fz-juelich.de/record/905428},
}