Published December 2, 2022 | Version v1
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Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows

  • 1. S3 Center, Istituto Nanoscienze, CNR, Via Campi 213/a, Modena, Italy
  • 2. FIM Department, University of Modena and Reggio Emilia, Via Campi 213/a, Modena, Italy
  • 3. Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland
  • 4. Dipartimento di Fisica, Università di Trieste, I-34151 Trieste, Italy
  • 5. Laboratory for Materials Simulations (LMS), Paul Scherrer Institut (PSI), CH-5232 Villigen PSI, Switzerland

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Description

The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with desired physical properties. In this work, we propose algorithms and implementations that are relevant to extend this approach beyond density functional theory (DFT), in order to automate many-body perturbation theory (MBPT) calculations. Notably, a novel algorithm pursuing the goal of an efficient and robust convergence procedure for GW and BSE simulations is provided, together with its implementation in a fully automated framework. This is accompanied by an automatic GW band interpolation scheme based on maximally-localized Wannier functions, aiming at a reduction of the computational burden of quasiparticle band structures while preserving high accuracy. The proposed developments are validated on a set of representative semiconductor and metallic systems.

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References

Journal reference (Paper in which the method is described and data is discussed)
Bonacci, M., Qiao, J., Spallanzani, N. et al. Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows. npj Comput Mater 9, 74 (2023), doi: 10.1038/s41524-023-01027-2

Journal reference (Paper in which the method is described and data is discussed)
Bonacci, M., Qiao, J., Spallanzani, N. et al. Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows. npj Comput Mater 9, 74 (2023)