<div class="csl-bib-body">
<div class="csl-entry">Libisch, F. (2024, February 15). <i>Large-scale models from density functional theory</i> [Presentation]. International Workshop on Multiscale Computational Design for Heterogeneous Functional Materials 2024, Neapel, Italy.</div>
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dc.identifier.uri
http://hdl.handle.net/20.500.12708/206455
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dc.description.abstract
Large-scale reconstructions, nanostructures, defects and moire patterns typically entail length scales of several nanometers. Their ab-initio modeling thus requires unit cells with a prohibitively large number of atoms. For example, the unit cell of magic-angle bilayer graphene, featuring superconducting many-body states, includes around 12 000 carbon atoms. Conversely, the resulting modulations in local electronic structure, strain or charge states critically affect surface properties. We combine machine learning [1] and numerical optimization techniques with small-scale DFT calculations to derive large-scale tight-binding parametrizations. I will review several approaches we used to describe the density of states, strain patterns [2], quantum transport [3], phonons and excitons [4] in moire superstructures and defects. Our toolset is general and can be applied to a wide range of other materials, enabling accurate large-scale simulations of material properties in the presence of large-scale reconstructions.
[1] Machine learning sparse tight-binding parameters for defects, npj Computational Materials 8, 116 (2022)
[2] Quantifying Strain in Moiré Superlattice, Nano Letters 23, 11510 (2023)
[3] Stability of destructive quantum interference antiresonances in electron transport through graphene nanostructures, Carbon 214, 118358 (2023)
[4] Strain control of hybridization between dark and localized excitons in a 2D semiconductor, Nature Communications 13, 7691 (2022)
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dc.description.sponsorship
FWF - Österr. Wissenschaftsfonds
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dc.language.iso
en
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dc.subject
Catalysis
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dc.subject
multi-scale modeling
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dc.title
Large-scale models from density functional theory
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dc.type
Presentation
en
dc.type
Vortrag
de
dc.relation.grantno
COE 5
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dc.type.category
Presentation
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tuw.publication.invited
invited
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tuw.project.title
Cluster of Excellence "Materialien für Energieumwandlung und -speicherung (MECS)"
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tuw.researchinfrastructure
Vienna Scientific Cluster
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tuw.researchTopic.id
Q3
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tuw.researchTopic.id
C1
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tuw.researchTopic.name
Quantum Modeling and Simulation
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tuw.researchTopic.name
Computational Materials Science
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tuw.researchTopic.value
50
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tuw.researchTopic.value
50
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tuw.publication.orgunit
E136 - Institut für Theoretische Physik
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tuw.author.orcid
0000-0001-5641-9458
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tuw.event.name
International Workshop on Multiscale Computational Design for Heterogeneous Functional Materials 2024
