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- W4320483785 abstract "Abstract We develop an open-source python workflow package, py GWBSE to perform automated first-principles calculations within the GW-BSE (Bethe-Salpeter) framework. GW-BSE is a many body perturbation theory based approach to explore the quasiparticle (QP) and excitonic properties of materials. GW approximation accurately predicts bandgaps of materials by overcoming the bandgap underestimation issue of the more widely used density functional theory (DFT). BSE formalism produces absorption spectra directly comparable with experimental observations. py GWBSE package achieves complete automation of the entire multi-step GW-BSE computation, including the convergence tests of several parameters that are crucial for the accuracy of these calculations. py GWBSE is integrated with Wannier90 , to generate QP bandstructures, interpolated using the maximally-localized wannier functions. py GWBSE also enables the automated creation of databases of metadata and data, including QP and excitonic properties, which can be extremely useful for future material discovery studies in the field of ultra-wide bandgap semiconductors, electronics, photovoltaics, and photocatalysis." @default.
- W4320483785 created "2023-02-14" @default.
- W4320483785 creator A5017468639 @default.
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- W4320483785 date "2023-02-13" @default.
- W4320483785 modified "2023-10-09" @default.
- W4320483785 title "pyGWBSE: a high throughput workflow package for GW-BSE calculations" @default.
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- W4320483785 doi "https://doi.org/10.1038/s41524-023-00976-y" @default.
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