Author

C. Gattinoni

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Preprint Aug 2026

An Exchange-Correlation Functional for Fast and Accurate Modeling of Ferroelectric Perovskites

We present a novel exchange correlation functional, C09x-PBEc, which combines C09 exchange with PBE correlation, to accurately model the ferroelectric properties of perovskites while retaining the computational efficiency of GGA functionals. With a growing interest in developing machine learning interatomic potentials...

Owain T. Beynon, C. Gattinoni · 0 citations