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Doubly hybrid density functionals that correctly describe both density and energy for atoms
Recently, it was argued [Medvedev MG, et al. (2017) Science 355:49–52] that the development of density functional approximations (DFAs) is “straying from the path toward the exact functional.” The exact functional should yield both exact energy and density for a system of interest; nevertheless, the...
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| 出版年: | Proc Natl Acad Sci U S A |
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| 主要な著者: | , , |
| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
National Academy of Sciences
2018
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| 主題: | |
| オンライン･アクセス: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5878006/ https://ncbi.nlm.nih.gov/pubmed/29444857 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1713047115 |
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