Density Functional Theory under the Bubbles and Cube Numerical Framework

[Image: see text] Density functional theory within the Kohn–Sham density functional theory (KS-DFT) ansatz has been implemented into our bubbles and cube real-space molecular electronic structure framework, where functions containing steep cusps in the vicinity of the nuclei are expanded in atom-cen...

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Detalles Bibliográficos
Autores principales: Parkkinen, Pauli, Xu, Wen-Hua, Solala, Eelis, Sundholm, Dage
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2018
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6150645/
https://www.ncbi.nlm.nih.gov/pubmed/29944363
http://dx.doi.org/10.1021/acs.jctc.8b00456

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6150645/
https://www.ncbi.nlm.nih.gov/pubmed/29944363
http://dx.doi.org/10.1021/acs.jctc.8b00456

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