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O: Fachverband Oberflächenphysik
O 108: Electronic Structure Theory II
O 108.2: Talk
Friday, March 22, 2024, 10:45–11:00, MA 043
All-electron Periodic GW Method with Numeric Atom-centered Orbitals: Systematic Benchmark and Application to Temperature-dependent Band Structure — •Min-Ye Zhang1,2, Uthpala Herath3, Volker Blum3, Xinguo Ren2, Hong Jiang4, and Matthias Scheffler1 — 1The NOMAD Laboratory at the FHI of the Max-Planck-Gesellschaft and IRIS-Adlershof of the Humboldt-Universität zu Berlin — 2Institute of Phyiscs, Chinese Academy of Sciences, China — 3Department of Mechanical Engineering and Materials Science, Duke University, U.S. — 4College of Chemistry and Molecular Engineering, Peking University, China
The many-body G0W0 method is the state-of-the-art for theoretically analyzing the electronic structure of materials. The all-electron approach was recently implemented in FHI-aims for periodic systems. This method employs numeric atom-centered orbitals (NAOs) and localized resolution-of-identity approximation.[1] A thorough benchmark is still needed. Here we benchmark the precision in terms of standard NAOs and auxiliary basis functions for 50 gapped systems. We also measure the strong scaling with different system sizes for efficiency benchmark. By combining G0W0 with molecular dynamics, we showcase the possibility to study the temperature dependence of the band structure with electron-electron and electron-vibration self-energy considered jointly. This approach enables the study of strongly anharmonic materials where the phonon picture and electron-phonon coupling concepts break down.
[1] X. Ren et al., Phys. Rev. Materials 5, 013807 (2021).
Keywords: GW method; Numeric atom-centered orbitals; Electronic-vibrational coupling