Graml, Maximilian and Zollner, Klaus and Hernangomez-Perez, Daniel and Faria Junior, Paulo E. and Wilhelm, Jan (2024) Low-Scaling GW Algorithm Applied to Twisted Transition-Metal Dichalcogenide Heterobilayers. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20 (5). pp. 2202-2208. ISSN 1549-9618, 1549-9626
Full text not available from this repository. (Request a copy)Abstract
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(0)W(0) calculations on a MoSe2/WS2 bilayer with 984 atoms per unit cell, in 42 h using 1536 cores. This is 4 orders of magnitude faster than a plane-wave G(0)W(0) algorithm, allowing for unprecedented computational studies of electronic excitations at the nanoscale.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | RANDOM-PHASE-APPROXIMATION; INTERLAYER EXCITONS; GREENS-FUNCTION; MOIRE EXCITONS; ELECTRON; ENERGIES; G(0)W(0); SPACE; |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics Regensburg Center for UltrafastNanoscopy (RUN) |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 18 Jul 2025 06:18 |
| Last Modified: | 18 Jul 2025 06:18 |
| URI: | https://pred.uni-regensburg.de/id/eprint/63451 |
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