Huzinaga Projection Embedding for Efficient and Accurate Energies of Systems with Localized Spin-densities

26 July 2021, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


We demonstrate the accuracy and efficiency of the restricted open-shell and unrestricted formulation of the absolutely localized Huzinaga projection operator embedding method. Restricted open-shell and unrestricted Huzinaga projection embedding in the full system basis is formally exact to restricted open-shell and unrestricted Kohn-Sham density functional theory, respectively. By utilizing the absolutely localized basis, we significantly improve the efficiency of the method, while maintaining high accuracy. The open-shell embedding method is shown to calculate electronic energies of a variety of systems to within 1 kcal/mol accuracy of the full system wave function result. For certain highly localized reactions, such as spin transition energies on transition metals, we find that very few atoms are necessary to include in the wave function region, in order to achieve desired accuracy. Here we apply our method to several representative examples such as spin splitting energies, catalysis on transition metals, and radical reactions.


Quantum Embedding
Spin transition

Supplementary materials

Supporting Information
Supporting Information for the manuscript.


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