2026-07-072026-07-07http://salesiana.dossiersoluciones.com/handle/123456789/24845The calculation of interatomic magnetic exchange interactions entering the Heisenberg model from the standpoint of the density functional theory (DFT) is outlined for two Fe-based molecular magnets: a trinuclear complex with a Schiff base ligand, which makes an antiferromagnetically coupled frustrated system, and a model bipyrimidine-connected planar network of Fe ions. First-principles electronic structure calculations are performed using the real-space method Siesta and the full-potential linearized augmented plane wave FLAPW method FLEUR, correspondingly. We discuss the application of fixed spin moment technique for preparing the system in a given magnetic configuration, and the effect of intraatomic Coulomb correlation, approximated by the LDA+U technique, on the values of interaction parameters.Proceedings of the ACCMS-2 conference (Novosibirsk, July 2004); 8 pages, 3 embedded figures, uses elsart.clsMaterials Sciencetext