One-particle and excitonic band structure in cubic Boron Arsenide
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https://zenodo.org/record/7923976
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Data for "One-particle and excitonic band structure in cubic Boron Arsenide"
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
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[^1]: https://www.questaal.org/docs/input/inputfile/
[^2]: https://www.questaal.org/docs/input/data_format/
创建时间：
2023-05-11
