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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...
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| Vydáno v: | J Chem Theory Comput |
|---|---|
| Hlavní autoři: | , , , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
American
Chemical Society
2018
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| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6150645/ https://ncbi.nlm.nih.gov/pubmed/29944363 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.8b00456 |
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