Deep learning of optical spectra of semiconductors and insulators
Despite its potential, optical spectrum prediction for crystalline materials has been largely overlooked in machine learning for materials science. Here we present a proof of concept by creating a ab initio database of 9,915 dielectric tensors of semiconductors and insulators calculated in the indep...
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Main Authors | , , |
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Format | Journal Article |
Language | English |
Published |
12.06.2024
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Subjects | |
Online Access | Get full text |
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Summary: | Despite its potential, optical spectrum prediction for crystalline materials
has been largely overlooked in machine learning for materials science. Here we
present a proof of concept by creating a ab initio database of 9,915 dielectric
tensors of semiconductors and insulators calculated in the independent particle
approximation, and subsequently training graph attention neural networks to
predict the dielectric function and refractive index. Our study shows that
accurate prediction of optical spectra is possible using only the crystal
structure and a database of about 10^4 materials. |
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DOI: | 10.48550/arxiv.2406.08191 |