Generalized Many-Body Dispersion Correction through Random-Phase Approximation for Chemically Accurate Density Functional Theory

[Image: see text] We extend our recently proposed Deep Learning-aided many-body dispersion (DNN-MBD) model to quadrupole polarizability (Q) terms using a generalized Random Phase Approximation (RPA) formalism, thus enabling the inclusion of van der Waals contributions beyond dipole. The resulting DN...

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Detalles Bibliográficos
Autores principales: Poier, Pier Paolo, Adjoua, Olivier, Lagardère, Louis, Piquemal, Jean-Philip
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9940194/
https://www.ncbi.nlm.nih.gov/pubmed/36749715
http://dx.doi.org/10.1021/acs.jpclett.2c03722

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9940194/
https://www.ncbi.nlm.nih.gov/pubmed/36749715
http://dx.doi.org/10.1021/acs.jpclett.2c03722

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