Low-scaling GW algorithm applied to twisted transition-metal dichalcogenide heterobilayers
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arXiv
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| Autores principales: | , , , , |
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| Formato: | Preprint |
| Publicado: |
2023
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| Acceso en línea: | |
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| _version_ | 1866910602820059136 |
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| author | Graml, Maximilian Zollner, Klaus Hernangómez-Pérez, Daniel Junior, Paulo E. Faria Wilhelm, Jan |
| author_facet | Graml, Maximilian Zollner, Klaus Hernangómez-Pérez, Daniel Junior, Paulo E. Faria Wilhelm, Jan |
| contents | The $GW$ method is widely used for calculating the electronic band structure of materials. The high computational cost of $GW$ algorithms prohibits their application to many systems of interest. We present a periodic, low-scaling and highly efficient $GW$ algorithm that benefits from the locality of the Gaussian basis and the polarizability. The algorithm enables $G_0W_0$ calculations on a MoSe$_2$/WS$_2$ bilayer with 984 atoms per unit cell, in 42 hours using 1536 cores. This is four orders of magnitude faster than a plane-wave $G_0W_0$ algorithm, allowing for unprecedented computational studies of electronic excitations at the nanoscale. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2306_16066 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Low-scaling GW algorithm applied to twisted transition-metal dichalcogenide heterobilayers Graml, Maximilian Zollner, Klaus Hernangómez-Pérez, Daniel Junior, Paulo E. Faria Wilhelm, Jan Chemical Physics The $GW$ method is widely used for calculating the electronic band structure of materials. The high computational cost of $GW$ algorithms prohibits their application to many systems of interest. We present a periodic, low-scaling and highly efficient $GW$ algorithm that benefits from the locality of the Gaussian basis and the polarizability. The algorithm enables $G_0W_0$ calculations on a MoSe$_2$/WS$_2$ bilayer with 984 atoms per unit cell, in 42 hours using 1536 cores. This is four orders of magnitude faster than a plane-wave $G_0W_0$ algorithm, allowing for unprecedented computational studies of electronic excitations at the nanoscale. |
| title | Low-scaling GW algorithm applied to twisted transition-metal dichalcogenide heterobilayers |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2306.16066 |