pyGWBSE: a high throughput workflow package for GW-BSE calculations

Biswas, Tathagata; Singh, Arunima K.

doi:10.1038/s41524-023-00976-y

Title: pyGWBSE: a high throughput workflow package for GW-BSE calculations

Journal Article · 13 February 2023 · npj Computational Materials

DOI: https://doi.org/10.1038/s41524-023-00976-y · OSTI ID:1924372

Biswas, Tathagata;

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.

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Research Organization:: Arizona State University, Tempe, AZ (United States); University of California, Oakland, CA (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-05CH11231; SC0021230

OSTI ID:: 1924372

Journal Information:: npj Computational Materials, Journal Name: npj Computational Materials Journal Issue: 1 Vol. 9; ISSN 2057-3960

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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