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Modified Becke’05 method of nondynamic correlation in density functional theory with self-consistent implementation
Becke’s B05 method for nondynamic correlation is simplified for self-consistent implementation. An alternative form is proposed for the nondynamic correlation factors that do not require solving a complicated nonlinear algebraic equation. The four linear parameters of B05 are re-optimized together w...
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| Hlavní autoři: | , , |
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| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
2012
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3367507/ https://ncbi.nlm.nih.gov/pubmed/22685346 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.cplett.2011.12.069 |
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