A Similarity Renormalization Group Approach to Green’s Function Methods

• DOI: 10.1021/acs.jctc.3c00281
• Publication Date: 2023-06-13T23:46:26Z
• Authors: Antoine Marie; Pierre-François Loos
• Keywords: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry; Chemical Physics (physics.chem-ph); Nuclear Theory (nucl-th); Condensed Matter - Materials Science; Condensed Matter - Strongly Correlated Electrons; Nuclear Theory; Strongly Correlated Electrons (cond-mat.str-el); Physics - Chemical Physics; Materials Science (cond-mat.mtrl-sci); FOS: Physical sciences

The family of Green's function methods based on the $GW$ 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 \href{https://doi.org/10.1063/5.0089317}{[J. Chem. Phys. 156, 231101 (2022)]} 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 $GW$ (qs$GW$) calculations. The resulting SRG-based regularized self-energy significantly accelerates the convergence of qs$GW$ calculations, slightly improves the overall accuracy, and is straightforward to implement in existing code.<br/>14 pages, 7 figures (supporting information available)<br/>