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A variational linear-scaling framework to build practical, efficient next-generation orbital-based quantum force fields
We introduce a new hybrid molecular orbital/density-functional modified divide-and-conquer (mDC) approach that allows the linear-scaling calculation of very large quantum systems. The method provides a powerful framework from which linear-scaling force fields for molecular simulations can be develop...
Tallennettuna:
| Päätekijät: | , , , , , , , , , , |
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| Aineistotyyppi: | Artigo |
| Kieli: | Inglês |
| Julkaistu: |
2013
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| Aiheet: | |
| Linkit: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3694615/ https://ncbi.nlm.nih.gov/pubmed/23814506 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct3010134 |
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