The self-energy embedding theory (SEET), in which the active space self-energy is embedded in the self-energy obtained from a perturbative method treating the non-local correlation effects, was recently developed in our group. In SEET, the double counting problem does not appear and the accuracy can be improved either by increasing the perturbation order or by enlarging the active space. This method was first calibrated for the 2D Hubbard lattice showing promising results. In this talk, we will give an overview on our recent developments to make SEET work with realistic systems.<br/>

Towards rigorous <i>ab initio</i> quantum embedding for realistic systems in the framework of Green’s function theory

254th National Meeting (2017)

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Towards rigorous ab initio quantum embedding for realistic systems in the framework of Green’s function theory