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...

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Detalles Bibliográficos
Autores principales: Peters, Laurens D. M., Culpitt, Tanner, Tellgren, Erik I., Helgaker, Trygve
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
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

Internet

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

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