Modeling the adsorption process on graphic processors
This paper briefly describes the technology of non-specialized computing on GPUs and the theory of density functional. The Quantum ESPRESSO software package was used to simulate the adsorption of an aluminum atom by the C60 fullerene. It is shown that the binding energy of aluminum and fullerene ato...
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| Main Authors: | , , , , , |
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| Format: | Статья |
| Language: | English |
| Published: |
CEUR-WS
2021
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| Subjects: | |
| Online Access: | https://dspace.ncfu.ru/handle/20.500.12258/15831 |
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