• Common workflows for computing material properties using different quantum engines 

      Huber, Sebastiaan P.; Bosoni, Emanuele; Bercx, Marnik; Bröder, Jens; Degomme, Augustin; Dikan, Vladimir; Eimre, Kristjan; Flage-Larsen, Espen; Garcia, Alberto; Genovese, Luigi; Gresch, Dominik; Johnston, Conrad; Petretto, Guido; Poncé, Samuel; Rignanese, Gian-Marco; Sewell, Christopher J.; Smit, Berend; Tseplyaev, Vasily; Uhrin, Martin; Wortmann, Daniel; Yakutovich, Aliaksandr V.; Zadoks, Austin; Zarabadi-Poor, Pezhman; Zhu, Bonan; Marzari, Nicola; Pizzi, Giovanni (Peer reviewed; Journal article, 2021)
      The prediction of material properties based on density-functional theory has become routinely common, thanks, in part, to the steady increase in the number and robustness of available simulation packages. This plurality ...
    • Data Management Plans: the Importance of Data Management in the BIG-MAP Project 

      Castelli, Ivano; Arismendi-Arrieta, Daniel; Bhowmik, Arghya; Cekic-Laskovic, Isidora; Clark, Simon; Flores, Eibar; Flowers, Jackson; Frederiksen, Karina; Friis, Jesper; Grimaud, Alexis; Hansen, Karin; Hardwick, Laurence; Hermansson, Kersti; Lauritzen, Hanne; Le Cras, Frederic; Li, Hongjiao; Lyonnard, Sandrine; Lorrmann, Henning; Dominko, Robert; Koeniger, Lukas; Marzari, Nicola; Niedzicki, Leszek; Pizzi, Giovanni; Rahmanian, Fuzhan; Stein, Helge; Uhrin, Martin; Wenzel, Wolfgang; Winter, Martin; Woelke, Christian; Vegge, Tejs (Peer reviewed; Journal article, 2021)
      Open access to research data is increasingly important for accelerating research. Grant authorities therefore request detailed plans for how data is managed in the projects they finance. We have recently developed such a ...