Zauchner, Mario G and Dal Forno, Stefano and Cśanyi, Gábor and Horsfield, Andrew and Lischner, Johannes (2021) Predicting polarizabilities of silicon clusters using local chemical environments. Machine Learning: Science and Technology, 2 (4). 045029. ISSN 2632-2153
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Abstract
Calculating polarizabilities of large clusters with first-principles techniques is challenging because of the unfavorable scaling of computational cost with cluster size. To address this challenge, we demonstrate that polarizabilities of large hydrogenated silicon clusters containing thousands of atoms can be efficiently calculated with machine learning methods. Specifically, we construct machine learning models based on the smooth overlap of atomic positions (SOAP) descriptor and train the models using a database of calculated random-phase approximation polarizabilities for clusters containing up to 110 silicon atoms. We first demonstrate the ability of the machine learning models to fit the data and then assess their ability to predict cluster polarizabilities using k-fold cross validation. Finally, we study the machine learning predictions for clusters that are too large for explicit first-principles calculations and find that they accurately describe the dependence of the polarizabilities on the ratio of hydrogen to silicon atoms and also predict a bulk limit that is in good agreement with previous studies.
Item Type: | Article |
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Subjects: | South Asian Library > Multidisciplinary |
Depositing User: | Unnamed user with email support@southasianlibrary.com |
Date Deposited: | 05 Jul 2023 04:28 |
Last Modified: | 17 May 2024 10:46 |
URI: | http://journal.repositoryarticle.com/id/eprint/1280 |