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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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Autors principals: Hu, Xiangqian, Jin, Yingdi, Zeng, Xiancheng, Hu, Hao, Yang, Weitao
Format: Artigo
Idioma:Inglês
Publicat: 2012
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Accés en línia: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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