Broken symmetry G₀W₀ approach for the evaluation of exchange\n coupling constants

2020/03/13 by Akseli Mansikkamäki, Mansikkamäki, Akseli, Zhishou Huang +5
Chemistry · Materials Science · #Advanced NMR Techniques and Applications #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Magnetism in coordination complexes #Molecular spectroscopy and chirality #Strongly Correlated Electrons (cond-mat.str-el)

paper · pdf · doi:10.48550/arxiv.2003.06334

openalex publication_date 2020/03/13 · openalex created_date 2022/07/26 · openalex updated_date 2026/07/28

Abstract

The applicability of a broken symmetry version of the G₀W₀ approximation\nto the calculation of isotropic exchange coupling constants has been studied.\nUsing a simple H--He--H model system the results show a significant and\nconsistent improvement of the results over both broken symmetry Hartree--Fock\nand broken symmetry density functional theory. In the case of more realistic\nbimetallic Cu(II) complexes, inclusion of the G₀W₀ correction does not lead\nto obvious improvement in the results. The discrepancies are explained by\nimproved description of the interactions within the magnetic orbital space upon\ninclusion of the G₀W₀ corrections but deterioration of the description of\ncharge- and spin-polarization effects outside the magnetic orbital space.\nOverall the results show that computational methods based on the GW method\nhave a potential to improve computational estimates of exchange coupling\nconstants.\n

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