Non-empirical Mixing Coefficient for Hybrid XC Functionals from Analysis of the XC Kernel

[Image: see text] We present an analysis of the static exchange-correlation (XC) kernel computed from hybrid functionals with a single mixing coefficient such as PBE0 and PBE0–1/3. We break down the hybrid XC kernels into the exchange and correlation parts using the Hartree–Fock functional, the exch...

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Detalles Bibliográficos
Autores principales: Moldabekov, Zhandos A., Lokamani, Mani, Vorberger, Jan, Cangi, Attila, Dornheim, Tobias
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9923747/
https://www.ncbi.nlm.nih.gov/pubmed/36724891
http://dx.doi.org/10.1021/acs.jpclett.2c03670

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9923747/
https://www.ncbi.nlm.nih.gov/pubmed/36724891
http://dx.doi.org/10.1021/acs.jpclett.2c03670

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