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Autor:
Van-Quan Vuong, Caterina Cevallos, Ben Hourahine, Bálint Aradi, Jacek Jakowski, Stephan Irle, Cristopher Camacho
Publikováno v:
The Journal of Chemical Physics. 158:084802
Acceleration of the density-functional tight-binding (DFTB) method on single and multiple graphical processing units (GPUs) was accomplished using the MAGMA linear algebra library. Two major computational bottlenecks of DFTB ground-state calculations
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5e93b293c0b9f43294a9ff8178769b61
https://doi.org/10.1063/5.0130797
https://doi.org/10.1063/5.0130797
