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research article

Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows

Bonacci, Miki
•
Qiao, Junfeng  
•
Spallanzani, Nicola
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May 18, 2023
Npj Computational Materials

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, an 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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Type
research article
DOI
10.1038/s41524-023-01027-2
Web of Science ID

WOS:000996547500001

Author(s)
Bonacci, Miki
•
Qiao, Junfeng  
•
Spallanzani, Nicola
•
Marrazzo, Antimo  
•
Pizzi, Giovanni  
•
Molinari, Elisa
•
Varsano, Daniele
•
Ferretti, Andrea
•
Prezzi, Deborah
Date Issued

2023-05-18

Publisher

NATURE PORTFOLIO

Published in
Npj Computational Materials
Volume

9

Issue

1

Start page

74

Subjects

Chemistry, Physical

•

Materials Science, Multidisciplinary

•

Chemistry

•

Materials Science

•

optical-properties

•

greens-function

•

band-gaps

•

semiconductors

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
Available on Infoscience
June 19, 2023
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/198455
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