The family of Green's function methods based on the approximation has gained popularity in the electronic structure theory thanks to its accuracy in weakly correlated systems combined with its cost-effectiveness. Despite this, self-consistent versions still pose challenges in terms of convergence. A recent study [Monino and Loos 2022, 156, 231101.] has linked these convergence issues to the intruder-state problem. In this work, a perturbative analysis of the similarity renormalization group (SRG) approach is performed on Green's function methods. The SRG formalism enables us to derive, from first-principles, the expression of a naturally static and Hermitian form of the self-energy that can be employed in quasiparticle self-consistent (qs) calculations. The resulting SRG-based regularized self-energy significantly accelerates the convergence of qs calculations, slightly improves the overall accuracy, and is straightforward to implement in existing code.
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| http://dx.doi.org/10.1021/acs.jctc.3c00281 | DOI Listing |
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