Testing self-energy embedding theory in combination with GW

19 Jun 2017  ·  Lan Tran Nguyen, Shee Avijit, Li Jia, Gull Emanuel, Zgid Dominika ·

We present a theoretical framework and implementation details for self-energy embedding theory (SEET) with the GW approximation for the treatment of weakly correlated degrees of freedom and configuration interactions solver for handing the strongly correlated degrees. On a series of molecular examples, for which the exact results are known within a given basis, we demonstrate that SEET(CI/GW) is a systematically improvable and well controlled method capable of giving accurate results and well behaved causal self-energies and Green's functions... We compare the theoretical framework of SEET(CI/GW) to that of GW+DMFT and comment on differences between these to approaches that aim to treat both strongly and weakly correlated simultaneously. read more

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Strongly Correlated Electrons Computational Physics