Testing self-energy embedding theory in combination with GW
Strongly Correlated Electrons
2017-10-11 v1 Computational Physics
Abstract
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.
Keywords
Cite
@article{arxiv.1706.05774,
title = {Testing self-energy embedding theory in combination with GW},
author = {Tran Nguyen Lan and Avijit Shee and Jia Li and Emanuel Gull and Dominika Zgid},
journal= {arXiv preprint arXiv:1706.05774},
year = {2017}
}