Interionic potentials from ab initio molecular dynamics: The alkaline earth oxides CaO, SrO, and BaO
Transferable potential models of the interactions in CaO, SrO, and BaO can be obtained by fitting to ab initio forces and stresses, provided that the functional form of the model is flexible enough to separately represent each of the components of the interaction energy. In this sense, it is shown t...
| Main Authors: | , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
2003
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