DFTB3 Parametrization for Copper: The Importance of Orbital Angular Momentum Dependence of Hubbard Parameters

[Image: see text] We report the parametrization of a density functional tight binding method (DFTB3) for copper in a spin-polarized formulation. The parametrization is consistent with the framework of 3OB for main group elements (ONCHPS) and can be readily used for biological applications that invol...

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Detalles Bibliográficos
Autores principales: Gaus, Michael, Jin, Haiyun, Demapan, Darren, Christensen, Anders S., Goyal, Puja, Elstner, Marcus, Cui, Qiang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2015
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4827604/
https://www.ncbi.nlm.nih.gov/pubmed/26575916
http://dx.doi.org/10.1021/acs.jctc.5b00600

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