Dresden 2020 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 25: Bio- and Molecular Magnetism (joint session MA/CPP)

CPP 25.5: Vortrag

Montag, 16. März 2020, 16:00–16:15, HSZ 101

Numerical Challenges in Studying Families of 3d-4f Heterometallic Single-Molecule Magnets — •Julius Mutschler1, Hetti M. Jayawardena1, Christopher E. Anson2, Annie K. Powell2, and Oliver Waldmann11Physikalisches Institut, Universität Freiburg, Germany — 2Institut für anorganische Chemie, Universität Karlsruhe, KIT, Germany

The discovery of slow relaxation and quantum tunneling of the magnetization in single molecule magnets (SMMs) has inspired both physicists and chemists alike. This class of molecules has been expanded to heterometallic clusters incorporating transition metal and rare earth ions. The 4f ions are of interest because of their large angular momentum and magnetic anisotropy, but present unexpected challenges in the numerical analysis of experimental powder susceptibility and magnetization curves. For example in the case of the 3d-4f SMM Mn2Ho2-square, the dimension of the Hilbert space is 7225, and the computation time for a full exact diagonalization is only few 10 seconds. However, when fitting the powder magnetization with a 10 parameter model, which is typical for this type of molecules, ca 107 diagonalizations need to be performed, resulting in an impractical total time for completing the fit of several years. In this talk our approaches to tackle this challenge are demonstrated.

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