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Berry Population Analysis: Atomic Charges from the Berry Curvature in a Magnetic Field
[Image: see text] The Berry curvature is essential in Born–Oppenheimer molecular dynamics, describing the screening of the nuclei by the electrons in a magnetic field. Parts of the Berry curvature can be understood as the external magnetic field multiplied by an effective charge so that the resultin...
| 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/PMC9979605/ https://www.ncbi.nlm.nih.gov/pubmed/36705605 http://dx.doi.org/10.1021/acs.jctc.2c01138 |