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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2018
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| 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 |