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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2 The single-particle retarded Green function and its spectral function 4 2.1 Retarded, advanced, “greater”, and “lesser” single-particle Green functions . 4 2.2 The meaning of 〈· · ·〉 and the time dependence . . . . . . . . . . . . . . . . . 5 2.3 Some other forms of the Green functions . . . . . . . . . . . . . . . . . . . . 6 2.3.1 Transformations to other bases . . . . . . . . . . . . . . ....
متن کاملIntroduction to Green functions and many-body perturbation theory
2 The single-particle retarded Green function and its spectral function 4 2.1 Retarded, advanced, “greater”, and “lesser” single-particle Green functions . 4 2.2 The meaning of 〈· · ·〉 and the time dependence . . . . . . . . . . . . . . . . . 5 2.3 Some other forms of the Green functions . . . . . . . . . . . . . . . . . . . . 6 2.3.1 Transformations to other bases . . . . . . . . . . . . . . ....
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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