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Analytical representation of the Becke-Roussel exchange functional
The unique meta-GGA (generalized gradient approximation) exchange functional of Becke and Roussel (BR89) and the correlation functional of Becke related to it (B94) are represented for the first time in an analytical form. All functional derivatives are then obtained analytically, which allows an ef...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2008
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2423194/ https://ncbi.nlm.nih.gov/pubmed/19340284 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.cplett.2008.02.039 |
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