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

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 moments and the HOMO-LUMO gaps with respect to the size of the basic parameters RKM, the number of k-points and types of the unit cells as well as to the presence of full or absence of any point group symmetry. We show that both the performance and the final results are equal to those obtained for the standard approaches but the computing time is significantly lower. We conclude that the value RKM = 3:0 and a single k-point in the irreducible Brillouin zone are enough to reach the uncertainty of magnetic couplings of the order of 0:1 meV and a distortion resulting from the approach is irrelevant as far as the magnetic properties are concerned.

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Opracowanie ze środków MNiSW w ramach umowy 812/P-DUN/2016 na działalność upowszechniającą naukę.