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Quantifying the Accuracy of Density Functionals on Transition Metal Bulk and Surface Properties
[Image: see text] Density functional theory would be exact when the exact exchange–correlation (xc) functional would be known, but since it is regretfully not known, dozens of xc functionals have been developed in the past decades, with some of them better suited for describing certain systems and/o...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10688177/ https://www.ncbi.nlm.nih.gov/pubmed/37943089 http://dx.doi.org/10.1021/acs.jctc.3c00612 |