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TBMaLT, a flexible toolkit for combining tight-binding and machine learning
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McSloy, Adam, Fan, G., Sun, W., Hölzer, C., Friede, M., Ehlert, S., Schütte, N-E., Grimme, S., Frauenheim, T. and Aradi, B. (2023) TBMaLT, a flexible toolkit for combining tight-binding and machine learning. The Journal of Chemical Physics, 158 (3). 034801. doi:10.1063/5.0132892 ISSN 0021-9606.
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Official URL: http://dx.doi.org/10.1063/5.0132892
Abstract
Tight-binding approaches, especially the Density Functional Tight-Binding (DFTB) and the extended tight-binding schemes, allow for efficient quantum mechanical simulations of large systems and long-time scales. They are derived from ab initio density functional theory using pragmatic approximations and some empirical terms, ensuring a fine balance between speed and accuracy. Their accuracy can be improved by tuning the empirical parameters using machine learning techniques, especially when information about the local environment of the atoms is incorporated. As the significant quantum mechanical contributions are still provided by the tight-binding models, and only short-ranged corrections are fitted, the learning procedure is typically shorter and more transferable as it were with predicting the quantum mechanical properties directly with machine learning without an underlying physically motivated model. As a further advantage, derived quantum mechanical quantities can be calculated based on the tight-binding model without the need for additional learning. We have developed the open-source framework—Tight-Binding Machine Learning Toolkit—which allows the easy implementation of such combined approaches. The toolkit currently contains layers for the DFTB method and an interface to the GFN1-xTB Hamiltonian, but due to its modular structure and its well-defined interfaces, additional atom-based schemes can be implemented easily. We are discussing the general structure of the framework, some essential implementation details, and several proof-of-concept applications demonstrating the perspectives of the combined methods and the functionality of the toolkit.
Item Type: | Journal Article | ||||||
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Subjects: | Q Science > QA Mathematics > QA76 Electronic computers. Computer science. Computer software Q Science > QC Physics Q Science > QD Chemistry |
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Divisions: | Faculty of Science, Engineering and Medicine > Engineering > Engineering | ||||||
Library of Congress Subject Headings (LCSH): | Quantum chemistry, Chemistry -- Data processing, Machine learning, Density functionals, Mathematical physics | ||||||
Journal or Publication Title: | The Journal of Chemical Physics | ||||||
Publisher: | American Institute of Physics | ||||||
ISSN: | 0021-9606 | ||||||
Official Date: | 18 January 2023 | ||||||
Dates: |
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Volume: | 158 | ||||||
Number: | 3 | ||||||
Article Number: | 034801 | ||||||
DOI: | 10.1063/5.0132892 | ||||||
Status: | Peer Reviewed | ||||||
Publication Status: | Published | ||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||
Date of first compliant deposit: | 1 March 2023 | ||||||
Date of first compliant Open Access: | 1 March 2023 | ||||||
RIOXX Funder/Project Grant: |
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