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Mixing ReaxFF parameters for transition metal oxides using force-matching method
We present the development of the method for the refitting the ReaxFF parameters for a system consisting of the mixed transition metal oxides. We have tested several methods allowing to calculate the differences between the vectors of the forces acting on atoms obtained from the reference DFT simula...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Springer Berlin Heidelberg
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8671285/ https://www.ncbi.nlm.nih.gov/pubmed/34905120 http://dx.doi.org/10.1007/s00894-021-04989-6 |