Combining machine-learned and empirical force fields with the parareal algorithm: application to the diffusion of atomistic defects
We numerically investigate an adaptive version of the parareal algorithm in the context of molecular dynamics. This adaptive variant has been originally introduced in [1]. We focus here on test cases of physical interest where the dynamics of the system is modelled by the Langevin equation and is si...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Académie des sciences
2023-10-01
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| Series: | Comptes Rendus. Mécanique |
| Subjects: | |
| Online Access: | https://comptes-rendus.academie-sciences.fr/mecanique/articles/10.5802/crmeca.220/ |