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Efficient GW band structure calculations using Gaussian basis functions and application to atomically thin transition-metal dichalcogenides

Rémi Pasquier1,*, María Camarasa-Gómez2,3, Anna-Sophia Hehn4, Daniel Hernangómez-Pérez5, and Jan Wilhelm1,†

  • 1Institute of Theoretical Physics and Regensburg Center for Ultrafast Nanoscopy (RUN), University of Regensburg, 93053 Regensburg, Germany
  • 2Centro de Física de Materiales (CFM-MPC), CSIC-UPV/EHU, Paseo Manuel de Lardizabal 5, 20018 Donostia-San Sebastián, Spain
  • 3Departamento de Polímeros y Materiales Avanzados: Física, Química y Tecnología, Facultad de Química, UPV/EHU, 20018 Donostia-San Sebastián, Spain
  • 4Institute of Physical Chemistry, Christian-Albrechts-University Kiel, Max-Eyth-Strasse 1, 24118 Kiel, Germany
  • 5CIC nanoGUNE BRTA, Tolosa Hiribidea 76, 20018 San Sebastián, Spain

  • *Contact author: remi.pasquier@physik.uni-regensburg.de
  • †Contact author: jan.wilhelm@physik.uni-regensburg.de

Phys. Rev. B 112, 205130 – Published 21 November, 2025

DOI: https://doi.org/10.1103/v4zv-1pf9

Abstract

We present a GW space-time algorithm for periodic systems in a Gaussian basis including spin-orbit coupling. We employ lattice summation to compute the irreducible density response and the self-energy, while we employ k-point sampling for computing the screened Coulomb interaction. Our algorithm enables accurate and computationally efficient quasiparticle band structure calculations for atomically thin transition-metal dichalcogenides. For monolayer MoS2, MoSe2, WS2, and WSe2, computed GW band gaps agree on average within 50 meV with plane-wave-based reference calculations. G0W0 band structures are obtained in less than two days on a laptop (Intel i5, 192 GB RAM) or in less than 30 minutes using 1024 cores. Overall, our work provides an efficient and scalable framework for GW calculations on atomically thin materials.

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