New paper published in npj Computational Materials

26.11.2025

Automated workflow for accurate high-throughput GW calculations using plane waves

Abstract

The GW approximation represents the state-of-the-art ab-initio method for computing excited-state properties. Its execution requires control over a larger number of parameters, and therefore, its application in high-throughput studies is hindered by the complex and time-consuming convergence process across a multidimensional parameter space. To address these challenges, we develop a fully-automated open-source workflow for G0W0 calculations within the AiiDA framework and the projector augmented wave (PAW) method. The workflow is based on an efficient estimation of the errors in the quasi-particle (QP) energies due to basis-set truncation and ultra-soft PAW potentials norm violation, which allows a reduction in the dimensionality of the parameter space and avoids the need for multidimensional convergence searches. Protocol validation is conducted through a systematic comparison against established experimental and state-of-the-art GW data. To demonstrate the effectiveness of the approach, we construct a database of QP energies for a dataset of over 320 bulk structures.

 

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Authors and Affiliations

  • CINECA National Supercomputing Center, Casalecchio di Reno, Bologna, Italy
    Lorenzo Varrassi
  • Department of Physics and Astronomy, University of Bologna, Bologna, Italy
    Lorenzo Varrassi & Cesare Franchini
  • Faculty of Physics and Center for Computational Materials Science, University of Vienna, Vienna, Austrian 
    Florian Ellinger, Michael Wolloch, Georg Kresse & Cesare Franchini
  • SINTEF Industry Materials Physics, Oslo, Norway
    Espen Flage-Larsen
  •  Department of Physics, University of Oslo, Oslo, Norway 
    Espen Flage-Larsen
  •  VASP Software GmbH, Vienna, Austria
    Michael Wolloch & Georg Kresse
  •  Theory and Simulations of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland
    Nicola Marzari