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IPDPS
Material screening entails a large number of electronic structure simulations. Traditionally, these simulation runs are treated separately as solving independent Kohn-Sham (KS) equations. In this paper, we formulate material screening as an inter-job
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ad239caa069cda0b3ab34582999baf2d
https://doi.org/10.1109/ipdps47924.2020.00091
https://doi.org/10.1109/ipdps47924.2020.00091
