Thursday, February 29, 2024 15:00 MLIT Room 310 L. Siurakshina (1), V. Yushankhai (2) 1 - MLIT JINR, 2 - BLTP JINR Ab initio quantum chemical cluster calculations for models of quantum magnetism Seminar of the scientific department of computational physics Speaker: L. Siurakshina Abstract: Widely used density functional theory (DFT) methods have a number of significant limitations when describing the magnetic properties of materials with strong electronic correlations. We develop an alternative approach that takes advantage of computational quantum chemistry techniques to rigorously account for electron correlation effects in estimating the energies and spin states of many-electron configurations for relatively small crystalline fragments (clusters) of complex compounds, such as transition metal oxides. In these compounds, transition metal atoms have the open nd-electron shells (n = 3, 4, 5), and their magnetic moments participate in superexchange interactions through intermediate ligands—oxygen atoms. Using the tools of quantum chemistry, we solve the problem of quantitative assessment of model parameters for both the isotropic and anisotropic superexchange interaction of magnetic atoms in complex transition metal oxide materials. Information on the seminar is available at Indico.
