Towards fully automatized GW band structure calculations: What we can learn from 60.000 self-energy evaluations
| العنوان: | Towards fully automatized GW band structure calculations: What we can learn from 60.000 self-energy evaluations |
|---|---|
| المؤلفون: | Asbjørn Rasmussen, Kristian Sommer Thygesen, Thorsten Deilmann |
| المصدر: | npj Computational Materials, Vol 7, Iss 1, Pp 1-9 (2021) npj Computational Materials Rasmussen, A, Deilmann, T & Thygesen, K S 2021, ' Towards fully automated GW band structure calculations : What we can learn from 60.000 self-energy evaluations ', n p j Computational Materials, vol. 7, 22 . https://doi.org/10.1038/s41524-020-00480-7 |
| بيانات النشر: | Nature Portfolio, 2021. |
| سنة النشر: | 2021 |
| مصطلحات موضوعية: | Work (thermodynamics), Extrapolation, FOS: Physical sciences, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, QA76.75-76.765, Operator (computer programming), General Materials Science, Computer software, Electronic band structure, Materials of engineering and construction. Mechanics of materials, Basis set, Physics, Condensed Matter - Materials Science, Materials Science (cond-mat.mtrl-sci), Computational Physics (physics.comp-ph), 021001 nanoscience & nanotechnology, 0104 chemical sciences, Computer Science Applications, Computational physics, Distribution (mathematics), Self-energy, Mechanics of Materials, Modeling and Simulation, Quasiparticle, TA401-492, 0210 nano-technology, Physics - Computational Physics |
| الوصف: | We analyze a data set comprising 370 GW band structures composed of 61716 quasiparticle (QP) energies of two-dimensional (2D) materials spanning 14 crystal structures and 52 elements. The data results from PAW plane wave based one-shot G$_0$W$_0$@PBE calculations with full frequency integration. We investigate the distribution of key quantities like the QP self-energy corrections and renormalization factor $Z$ and explore their dependence on chemical composition and magnetic state. The linear QP approximation is identified as a significant error source and propose schemes for controlling and drastically reducing this error at low computational cost. We analyze the reliability of the $1/N_\text{PW}$ basis set extrapolation and find that is well-founded with narrow distributions of $r^2$ peaked very close to 1. Finally, we explore the validity of the scissors operator approximation concluding that it is generally not valid for reasonable error tolerances. Our work represents a step towards the development of automatized workflows for high-throughput G$_0$W$_0$ band structure calculations for solids. Comment: 11 pages, 9 figures, 1 table |
| وصف الملف: | application/pdf |
| اللغة: | English |
| تدمد: | 2057-3960 |
| DOI: | 10.1038/s41524-020-00480-7 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3934e81fa40d3ef3d9c8baacf612a397 https://doaj.org/article/0c25305a31744b2f8e06dc3db031591b |
| Rights: | OPEN |
| رقم الانضمام: | edsair.doi.dedup.....3934e81fa40d3ef3d9c8baacf612a397 |
| قاعدة البيانات: | OpenAIRE |
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