A1 Refereed original research article in a scientific journal
Machine learning sparse tight-binding parameters for defects
Authors: Schattauer Christoph, Todorović Milica, Ghosh Kunal, Rinke Patrick, Libisch Florian
Publisher: Springer nature
Publication year: 2022
Journal: npj Computational Materials
Journal name in source: NPJ COMPUTATIONAL MATERIALS
Journal acronym: NPJ COMPUT MATER
Article number: 116
Volume: 8
Issue: 1
Number of pages: 11
DOI: https://doi.org/10.1038/s41524-022-00791-x
Web address : https://doi.org/10.1038/s41524-022-00791-x
Self-archived copy’s web address: https://research.utu.fi/converis/portal/detail/Publication/75466335
We employ machine learning to derive tight-binding parametrizations for the electronic structure of defects. We test several machine learning methods that map the atomic and electronic structure of a defect onto a sparse tight-binding parameterization. Since Multi-layer perceptrons (i.e., feed-forward neural networks) perform best we adopt them for our further investigations. We demonstrate the accuracy of our parameterizations for a range of important electronic structure properties such as band structure, local density of states, transport and level spacing simulations for two common defects in single layer graphene. Our machine learning approach achieves results comparable to maximally localized Wannier functions (i.e., DFT accuracy) without prior knowledge about the electronic structure of the defects while also allowing for a reduced interaction range which substantially reduces calculation time. It 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 different defects.
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