Exploiting the quantum mechanically derived force field for functional materials simulations
Abstract The computational design of functional materials relies heavily on large-scale atomistic simulations. Such simulations are often problematic for conventional classical force fields, which require tedious and time-consuming parameterization of interaction parameters. The problem can be solve...
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| Main Authors: | , , , , |
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| Format: | article |
| Language: | EN |
| Published: |
Nature Portfolio
2021
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| Subjects: | |
| Online Access: | https://doaj.org/article/e7ff4e264a824374b6d4e4a285a70ee1 |
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