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

نویسندگان

چکیده

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

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c 2006 by John von Neumann Institute for Computing Permission to make digital or hard copies of portions of this work for personal or classroom use is granted provided that the copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. To copy otherwise requires prior specific permission by the publisher mentio...

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ژورنال

عنوان ژورنال: npj computational materials

سال: 2023

ISSN: ['2057-3960']

DOI: https://doi.org/10.1038/s41524-023-01027-2