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Preconditioners for the geometry optimisation and saddle point search of molecular systems
A class of preconditioners is introduced to enhance geometry optimisation and transition state search of molecular systems. We start from the Hessian of molecular mechanical terms, decompose it and retain only its positive definite part to construct a sparse preconditioner matrix. The construction r...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2018
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6143621/ https://www.ncbi.nlm.nih.gov/pubmed/30228316 http://dx.doi.org/10.1038/s41598-018-32105-x |