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One-particle and excitonic band structure in cubic Boron Arsenide

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Zenodo2023-05-11 更新2026-05-26 收录
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<strong>Data for "One-particle and excitonic band structure in cubic Boron Arsenide"</strong> The two directories are for calculations with (soc) and without (nosoc) SOC. Launching the supplied scripts in either will generate the BSE optics data (with opt.sh) and projected bands/DOS (with spd.sh) respectively. File description ([^1-2]): init.bas: initial structure definition ctrl.bas: main input file site.bas: structure input basp.bas: basis definition rst.bas: density/restart file sigm.bas: self-energy switches-for-lm: command line switches used across the scripts -- [^1]: https://www.questaal.org/docs/input/inputfile/ [^2]: https://www.questaal.org/docs/input/data_format/

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2023-05-11
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