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most citedA fractionally ionic approach to polarizability and van der Waals many-body dispersion calculations

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cond-mat.mtrl-sci2026

Towards Extended Active Learning for Modelling Ferroelectric Switching: the Need for 'Gold Standards'

Jeffrey R. Reimers, Wenbin Zhang, Zhe Su +4

For the purpose of modelling ferroelectric switching in wurtzite-structured materials, four cost-effective density-functional theory (DFT) methods (PBE, PBEsol, r2SCAN, and r2SCAN-…