2023/04/21 by Alberto Guandalini, Dario A. Leon, Guandalini, Alberto +9 · 4 citations
Materials Science · Physics and Astronomy · #FOS: Physical sciences #Graphene research and applications #Materials Science (cond-mat.mtrl-sci) #Quantum and electron transport phenomena #Surface and Thin Film Phenomena
paper · pdf · doi:10.48550/arxiv.2304.10810
openalex publication_date 2023/04/21 · openalex created_date 2023/04/25 · openalex updated_date 2026/07/28
The GW self-energy may become computationally challenging to evaluate because of frequency and momentum convolutions. These difficulties were recently addressed by the development of the multipole approximation (MPA) and the W-av methods: MPA accurately approximates full-frequency response functions using a small number of poles, while W-av improves the convergence with respect to the k-point sampling in 2D materials. In this work we (i) present a theoretical scheme to combine them, and (ii) apply the newly developed approach to the paradigmatic case of graphene. Our findings show an excellent agreement of the calculated QP band structure with angle resolved photoemission spectroscopy (ARPES) data. Furthermore, the computational efficiency of MPA and W-av allows us to explore the logarithmic renormalization of the Dirac cone. To this aim, we develop an analytical model, derived from a Dirac Hamiltonian, that we parameterize using ab-initio data. The comparison of the models obtained with PPA and MPA results highlights an important role of the dynamical screening in the cone renormalization.