Efficient $GW$ band structure calculations using Gaussian basis functions and application to atomically thin transition-metal dichalcogenides
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arXiv
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| Autori principali: | , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866912725783805952 |
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| author | Pasquier, Rémi Camarasa-Gómez, María Hehn, Anna-Sophia Hernangómez-Pérez, Daniel Wilhelm, Jan |
| author_facet | Pasquier, Rémi Camarasa-Gómez, María Hehn, Anna-Sophia Hernangómez-Pérez, Daniel Wilhelm, Jan |
| contents | 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 MoS$_\text{2}$, MoSe$_\text{2}$, WS$_\text{2}$, and WSe$_\text{2}$, computed $GW$ band gaps agree on average within 50 meV with plane-wave-based reference calculations. $G_0W_0$ 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2507_18411 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Efficient $GW$ band structure calculations using Gaussian basis functions and application to atomically thin transition-metal dichalcogenides Pasquier, Rémi Camarasa-Gómez, María Hehn, Anna-Sophia Hernangómez-Pérez, Daniel Wilhelm, Jan Materials Science Mesoscale and Nanoscale Physics Chemical Physics 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 MoS$_\text{2}$, MoSe$_\text{2}$, WS$_\text{2}$, and WSe$_\text{2}$, computed $GW$ band gaps agree on average within 50 meV with plane-wave-based reference calculations. $G_0W_0$ 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. |
| title | Efficient $GW$ band structure calculations using Gaussian basis functions and application to atomically thin transition-metal dichalcogenides |
| topic | Materials Science Mesoscale and Nanoscale Physics Chemical Physics |
| url | https://arxiv.org/abs/2507.18411 |