2023/11/09 by Antoine Marie, Marie, Antoine, Abdallah Ammar +3 · 8 citations
Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Physics (physics.chem-ph) #Cold Atom Physics and Bose-Einstein Condensates #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Mathematical Physics (math-ph) #Nuclear Theory (nucl-th) #Spectroscopy and Quantum Chemical Studies #Strongly Correlated Electrons (cond-mat.str-el)
paper · pdf · doi:10.48550/arxiv.2311.05351
openalex publication_date 2023/11/09 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/30
We provide an in-depth examination of the GW approximation of Green's function many-body perturbation theory by detailing both its theoretical and practical aspects in the realm of quantum chemistry. First, the quasiparticle context is introduced before delving into the derivation of Hedin's equations. From these, we explain how to derive the well-known GW approximation of the self-energy. In a second time, we meticulously explain each step involved in a GW calculation and what type of physical quantities can be computed. To illustrate its versatility, we consider two contrasting systems: the water molecule, a weakly correlated system, and the carbon dimer, a strongly correlated system. Each stage of the process is thoroughly detailed and explained alongside numerical results and illustrative plots. We hope that the contribution will facilitate the dissemination and democratization of Green's function-based formalisms within the computational and theoretical quantum chemistry community.