pyGWBSE: a high throughput workflow package for GW-BSE calculations
نویسندگان
چکیده
Abstract We develop an open-source python workflow package, py GWBSE to perform automated first-principles calculations within the GW-BSE (Bethe-Salpeter) framework. is a many body perturbation theory based approach explore quasiparticle (QP) and excitonic properties of materials. GW approximation accurately predicts bandgaps materials by overcoming bandgap underestimation issue more widely used density functional (DFT). BSE formalism produces absorption spectra directly comparable with experimental observations. package achieves complete automation entire multi-step computation, including convergence tests several parameters that are crucial for accuracy these calculations. integrated Wannier90 , generate QP bandstructures, interpolated using maximally-localized wannier functions. also enables creation databases metadata data, properties, which can be extremely useful future material discovery studies in field ultra-wide semiconductors, electronics, photovoltaics, photocatalysis.
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ژورنال
عنوان ژورنال: npj computational materials
سال: 2023
ISSN: ['2057-3960']
DOI: https://doi.org/10.1038/s41524-023-00976-y