Towards fully automatized GW band structure calculations: What we can learn from 60.000 self-energy evaluations

Abstract We analyze a data set comprising 370 GW band structures of two-dimensional (2D) materials covering 14 different crystal structures and 52 chemical elements. The band structures contain a total of 61716 quasiparticle (QP) energies obtained from plane-wave-based one-shot G0W0@PBE calculations...

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Autores principales:	Asbjørn Rasmussen, Thorsten Deilmann, Kristian S. Thygesen
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/0c25305a31744b2f8e06dc3db031591b
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spelling	oai:doaj.org-article:0c25305a31744b2f8e06dc3db031591b2021-12-02T13:57:35ZTowards fully automatized GW band structure calculations: What we can learn from 60.000 self-energy evaluations10.1038/s41524-020-00480-72057-3960https://doaj.org/article/0c25305a31744b2f8e06dc3db031591b2021-01-01T00:00:00Zhttps://doi.org/10.1038/s41524-020-00480-7https://doaj.org/toc/2057-3960Abstract We analyze a data set comprising 370 GW band structures of two-dimensional (2D) materials covering 14 different crystal structures and 52 chemical elements. The band structures contain a total of 61716 quasiparticle (QP) energies obtained from plane-wave-based one-shot G0W0@PBE calculations with full frequency integration. We investigate the distribution of key quantities, like the QP self-energy corrections and QP weights, and explore their dependence on chemical composition and magnetic state. The linear QP approximation is identified as a significant error source and we propose schemes for controlling and drastically reducing this error at low computational cost. We analyze the reliability of the 1/N basis set extrapolation and find that is well-founded with a narrow distribution of coefficients of determination (r 2) peaked very close to 1. Finally, we explore the accuracy of the scissors operator approximation and conclude that its validity is very limited. Our work represents a step towards the development of automatized workflows for high-throughput G0W0 band structure calculations for solids.Asbjørn RasmussenThorsten DeilmannKristian S. ThygesenNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-9 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Asbjørn Rasmussen Thorsten Deilmann Kristian S. Thygesen Towards fully automatized GW band structure calculations: What we can learn from 60.000 self-energy evaluations
description	Abstract We analyze a data set comprising 370 GW band structures of two-dimensional (2D) materials covering 14 different crystal structures and 52 chemical elements. The band structures contain a total of 61716 quasiparticle (QP) energies obtained from plane-wave-based one-shot G0W0@PBE calculations with full frequency integration. We investigate the distribution of key quantities, like the QP self-energy corrections and QP weights, and explore their dependence on chemical composition and magnetic state. The linear QP approximation is identified as a significant error source and we propose schemes for controlling and drastically reducing this error at low computational cost. We analyze the reliability of the 1/N basis set extrapolation and find that is well-founded with a narrow distribution of coefficients of determination (r 2) peaked very close to 1. Finally, we explore the accuracy of the scissors operator approximation and conclude that its validity is very limited. Our work represents a step towards the development of automatized workflows for high-throughput G0W0 band structure calculations for solids.
format	article
author	Asbjørn Rasmussen Thorsten Deilmann Kristian S. Thygesen
author_facet	Asbjørn Rasmussen Thorsten Deilmann Kristian S. Thygesen
author_sort	Asbjørn Rasmussen
title	Towards fully automatized GW band structure calculations: What we can learn from 60.000 self-energy evaluations
title_short	Towards fully automatized GW band structure calculations: What we can learn from 60.000 self-energy evaluations
title_full	Towards fully automatized GW band structure calculations: What we can learn from 60.000 self-energy evaluations
title_fullStr	Towards fully automatized GW band structure calculations: What we can learn from 60.000 self-energy evaluations
title_full_unstemmed	Towards fully automatized GW band structure calculations: What we can learn from 60.000 self-energy evaluations
title_sort	towards fully automatized gw band structure calculations: what we can learn from 60.000 self-energy evaluations
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/0c25305a31744b2f8e06dc3db031591b
work_keys_str_mv	AT asbjørnrasmussen towardsfullyautomatizedgwbandstructurecalculationswhatwecanlearnfrom60000selfenergyevaluations AT thorstendeilmann towardsfullyautomatizedgwbandstructurecalculationswhatwecanlearnfrom60000selfenergyevaluations AT kristiansthygesen towardsfullyautomatizedgwbandstructurecalculationswhatwecanlearnfrom60000selfenergyevaluations
_version_	1718392241235427328

Towards fully automatized GW band structure calculations: What we can learn from 60.000 self-energy evaluations

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