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Liquid Water Simulations with Density Fragment Interaction Approach
We reformulate the density fragment interaction (DFI) approach [J. Chem. Phys. 129, 054102 (2008)] to achieve linear-scaling quantum mechanical calculations for large molecular systems. Two key approximations are developed to improve the DFI efficiency and thus enable the calculations for large mole...
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| Main Authors: | , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2012
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3856182/ https://ncbi.nlm.nih.gov/pubmed/22466097 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c2cp23714h |
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