p yGWBSE: a high throughput workflow package for GW-BSE calculations

Tathagata Biswas, Arunima K. Singh

Research output: Contribution to journalArticlepeer-review

Abstract

We develop an open-source python workflow package, pyGWBSE 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. pyGWBSE 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. pyGWBSE is integrated with Wannier90, to generate QP bandstructures, interpolated using the maximally-localized wannier functions. pyGWBSE 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.

Original languageEnglish (US)
Article number22
Journalnpj Computational Materials
Volume9
Issue number1
DOIs
StatePublished - Dec 2023
Externally publishedYes

ASJC Scopus subject areas

  • Modeling and Simulation
  • Materials Science(all)
  • Mechanics of Materials
  • Computer Science Applications

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