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...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Publishing Group
2021-09-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-021-00628-z |