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Density-functional approach to the three-body dispersion interaction based on the exchange dipole moment

We implement and compute the density functional nonadditive three-body dispersion interaction using a combination of Tang-Karplus formalism and the exchange-dipole moment model of Becke and Johnson. The computation of the C(9) dispersion coefficients is done in a non-empirical fashion. The obtained...

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Bibliografiska uppgifter
I publikationen:J Chem Phys
Huvudupphovsmän: Proynov, Emil, Liu, Fenglai, Gan, Zhengting, Wang, Matthew, Kong, Jing
Materialtyp: Artigo
Språk:Inglês
Publicerad: AIP Publishing LLC 2015
Ämnen:
Länkar:https://ncbi.nlm.nih.gov/pmc/articles/PMC4560718/
https://ncbi.nlm.nih.gov/pubmed/26328836
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4929581
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