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Optimal Tuning Perspective of Range-Separated Double Hybrid Functionals

[Image: see text] We study the optimal tuning of the free parameters in range-separated double hybrid functionals, based on enforcing the exact conditions of piecewise linearity and spin constancy. We find that introducing the range separation in both the exchange and the correlation terms allows fo...

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Detalles Bibliográficos
Autores principales:	Prokopiou, Georgia, Hartstein, Michal, Govind, Niranjan, Kronik, Leeor
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9009176/ https://www.ncbi.nlm.nih.gov/pubmed/35369687 http://dx.doi.org/10.1021/acs.jctc.2c00082

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