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Testing self-energy embedding theory in combination with GW by Lan, Tran Nguyen; Shee, Avijit; Li, Jia; Gull, Emanuel; Zgid, Dominika is a scholarly article available to read on EtoBox.

What is Testing self-energy embedding theory in combination with GW about?

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.

Author

Lan, Tran Nguyen; Shee, Avijit; Li, Jia; Gull, Emanuel; Zgid, Dominika

Published

2017

Language

EN