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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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| Publicado no: | Proc Natl Acad Sci U S A |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
National Academy of Sciences
2018
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| Assuntos: | |
| Acesso em linha: | 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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