Common workflows for computing material properties using different quantum engines

Common workflows for computing material properties using different quantum engines

Abstract 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 of codes and methods is both a boon and a burden. While providing great...

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Autores principales: Sebastiaan P. Huber, Emanuele Bosoni, Marnik Bercx, Jens Bröder, Augustin Degomme, Vladimir Dikan, Kristjan Eimre, Espen Flage-Larsen, Alberto Garcia, Luigi Genovese, Dominik Gresch, Conrad Johnston, Guido Petretto, Samuel Poncé, Gian-Marco Rignanese, Christopher J. Sewell, Berend Smit, Vasily Tseplyaev, Martin Uhrin, Daniel Wortmann, Aliaksandr V. Yakutovich, Austin Zadoks, Pezhman Zarabadi-Poor, Bonan Zhu, Nicola Marzari, Giovanni Pizzi
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2021
Materias:
Materials of engineering and construction. Mechanics of materials
TA401-492
Computer software
QA76.75-76.765
Acceso en línea:https://doaj.org/article/ef56a83500024ae0acb300450c076df1
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https://doaj.org/article/ef56a83500024ae0acb300450c076df1

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