Reproducible density functional theory predictions of bandgaps for materials

Lu, C; Li, M; Ford, MJ; Kobayashi, R; Amos, RD; Reimers, JR

Reproducible density functional theory predictions of bandgaps for materials

Lu, C Li, M

Ford, MJ Kobayashi, R Amos, RD Reimers, JR

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Publisher:: ELSEVIER
Publication Type:: Journal Article
Citation:: Computational Condensed Matter, 2025, 45
Issue Date:: 2025-12-01

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Field	Value	Language
dc.contributor.author	Lu, C
dc.contributor.author	Li, M https://orcid.org/0000-0001-9844-8994
dc.contributor.author	Ford, MJ
dc.contributor.author	Kobayashi, R
dc.contributor.author	Amos, RD
dc.contributor.author	Reimers, JR
dc.date.accessioned	2026-02-16T04:02:28Z
dc.date.available	2026-02-16T04:02:28Z
dc.date.issued	2025-12-01
dc.identifier.citation	Computational Condensed Matter, 2025, 45
dc.identifier.issn	2352-2143
dc.identifier.issn	2352-2143
dc.identifier.uri	http://hdl.handle.net/10453/193527
dc.description.abstract	Even though reproducible computational procedures for density-functional-theory (DFT) calculations of molecular properties are well established, the additional complexities for calculations of materials properties present significant current issues. Considering a randomly selected set of 340 3D materials, we demonstrate that standard computational protocols lead to c. a. 20 % occurrences of significant failures during bandgap calculations. The bandgap is a quintessential materials property that underpins the prediction of most other properties. Examined herein are the effects of the choice of the pseudopotential to describe core electrons, the plane-wave basis-set cutoff energy, and the Brillouin-zone integration. For the pseudopotential and the cutoff energy, optimization of internal computational parameters is performed. For the Brillouin-zone integration, a new computational protocol is developed that chooses grids by minimization of interpolation errors using the second-derivative matrix of the orbital energies. This is shown to provide significant enhancement over established procedures that seek merely to maximize integration-grid densities.
dc.language	English
dc.publisher	ELSEVIER
dc.relation	http://purl.org/au-research/grants/arc/CE230100021
dc.relation.ispartof	Computational Condensed Matter
dc.relation.isbasedon	10.1016/j.cocom.2025.e01122
dc.rights	info:eu-repo/semantics/openAccess
dc.title	Reproducible density functional theory predictions of bandgaps for materials
dc.type	Journal Article
utslib.citation.volume	45
pubs.organisational-group	University of Technology Sydney
pubs.organisational-group	University of Technology Sydney/Faculty of Science
pubs.organisational-group	University of Technology Sydney/Faculty of Science/School of Mathematical and Physical Sciences
pubs.organisational-group	University of Technology Sydney/Faculty of Science/Science Related HDR Students
utslib.copyright.status	open_access	*
dc.rights.license	This work is licensed under a Creative Commons Attribution 4.0 International License (CC BY 4.0). To view a copy of this license, visit https://creativecommons.org/licenses/by/4.0/
dc.date.updated	2026-02-16T04:02:27Z
pubs.publication-status	Published
pubs.volume	45

Abstract:

Even though reproducible computational procedures for density-functional-theory (DFT) calculations of molecular properties are well established, the additional complexities for calculations of materials properties present significant current issues. Considering a randomly selected set of 340 3D materials, we demonstrate that standard computational protocols lead to c. a. 20 % occurrences of significant failures during bandgap calculations. The bandgap is a quintessential materials property that underpins the prediction of most other properties. Examined herein are the effects of the choice of the pseudopotential to describe core electrons, the plane-wave basis-set cutoff energy, and the Brillouin-zone integration. For the pseudopotential and the cutoff energy, optimization of internal computational parameters is performed. For the Brillouin-zone integration, a new computational protocol is developed that chooses grids by minimization of interpolation errors using the second-derivative matrix of the orbital energies. This is shown to provide significant enhancement over established procedures that seek merely to maximize integration-grid densities.

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http://hdl.handle.net/10453/193527