Insights and challenges of applying the GW method to transition metal oxides

Georgy Samsonidze1, Cheol-Hwan Park, Boris Kozinsky

  • 1Research and Technology Center, Robert Bosch LLC, Cambridge, MA 02142, USA.

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Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
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