Pasquier, Remi and Camarasa-Gomez, Maria and Hehn, Anna-Sophia and Hernangomez-Perez, Daniel and Wilhelm, Jan (2025) Efficient GW band structure calculations using Gaussian basis functions and application to atomically thin transition-metal dichalcogenides. PHYSICAL REVIEW B, 112 (20): 205130. ISSN 2469-9950, 2469-9969
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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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | SPACE-TIME METHOD; QUASI-PARTICLE; BASIS-SETS; SELF-ENERGY; PSEUDOPOTENTIALS; APPROXIMATION; G(0)W(0); SEMICONDUCTORS; MOLECULES; EQUATIONS |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics Regensburg Center for UltrafastNanoscopy (RUN) |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 15 Jul 2026 08:24 |
| Last Modified: | 15 Jul 2026 08:24 |
| URI: | https://pred.uni-regensburg.de/id/eprint/66339 |
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