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Applicability of the DFT Augmented Symmetry Approach to Simulations of the Chromium-based Rings: Cross-validation Using the PBE Functional

Wojciechowski Michał, Brzostowski Bartosz, Kamieniarz Grzegorz

We present comprehensive convergence and accuracy tests for predictions of the augmented symmetry approach suggested to reduce computational complexity of the DFT calculations for molecular rings. Using the PBE functional, we demonstrate the numerical stability of magnetic couplings, magnetic mom ...