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The effect of double counting, spin density, and Hund interaction in the different DFT+U functionals
A systematic comparative study has been performed to better understand DFT+U (density functional theory + U) method. We examine the effect of choosing different double counting and exchange-correlation functionals. The calculated energy distribution and the Hund-J dependence of potential profile for...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2018
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6015075/ https://www.ncbi.nlm.nih.gov/pubmed/29934623 http://dx.doi.org/10.1038/s41598-018-27731-4 |