Imperial College London
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ProfessorAndrewHorsfield

Faculty of Engineering, Department of Materials

Professor of Theory and Simulation of Materials
 
 
 
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Contact

 

+44 (0)20 7594 6753a.horsfield

 
 
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Location

 

Bessemer B331Royal School of MinesSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Zauchner:2021:2632-2153/ac2cfe,
author = {Zauchner, MG and Dal, Forno S and Canyi, G and Horsfield, A and Lischner, J},
doi = {2632-2153/ac2cfe},
journal = {Machine Learning: Science and Technology},
pages = {1--16},
title = {Predicting polarizabilities of silicon clusters using local chemical environments},
url = {http://dx.doi.org/10.1088/2632-2153/ac2cfe},
volume = {2},
year = {2021}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - 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.
AU  - Zauchner,MG
AU  - Dal,Forno S
AU  - Canyi,G
AU  - Horsfield,A
AU  - Lischner,J
DO  - 2632-2153/ac2cfe
EP  - 16
PY  - 2021///
SN  - 2632-2153
SP  - 1
TI  - Predicting polarizabilities of silicon clusters using local chemical environments
T2  - Machine Learning: Science and Technology
UR  - http://dx.doi.org/10.1088/2632-2153/ac2cfe
UR  - https://iopscience.iop.org/article/10.1088/2632-2153/ac2cfe
UR  - http://hdl.handle.net/10044/1/92371
VL  - 2
ER  -
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