Testing self-energy embedding theory in combination with GW

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.

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Cited by in corpus (21)

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• Ab Initio Full Cell GW+DMFT for Correlated Materials
• Practical consequences of Luttinger-Ward functional multivaluedness for cluster DMFT methods
• Ab-Initio self-energy embedding for the photoemission spectra of NiO and MnO
• Charge ordering and non-local correlations in the doped extended Hubbard model
• Comparing self-consistent GW and vertex corrected G0W0 (G0W0Γ) accuracy for molecular ionization potentials
• Legendre-spectral Dyson equation solver with super-exponential convergence
• Evaluation of two-particle properties within finite-temperature self-consistent one-particle Green's function methods: theory and application to GW and GF2
• Site-Occupation Embedding Theory using Bethe Ansatz Local Density Approximations
• Spin-unrestricted self-energy embedding theory
• Projected site-occupation embedding theory
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• Challenges with relativistic GW calculations in solids and molecules
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• DFT+DMFT with natural atomic orbital projectors