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Theoretical Description of Electrons in Single Molecule Magnets

Wednesday, August 1, 2007 - 2:30pm - 3:00pm
EE/CS 3-180
Ernest Davidson (University of Washington)
Single molecule magnets are usually based on transition metals with partially filled d shells.
When several metal centers are involved this leads to molecules with many single occupied orbitals
coupled into an intermediate spin state. Conventional methods of quantum chemistry are not able
to deal with this situation, so the Heisenberg model hamiltonian is often used with parameters
estimated from DFT calculations. Practical as well as logical problems with this approach will be
discussed. Some of the difficulties with treating exchange in DFT for open shell systems will be presented.