Approximation of ab initio potentials of carbon nanomaterials with machine learning
In this work potentials of carbon nanomaterials calculated with Density Functional Theory (DFT) are approximated using an Artificial Neural Network (ANN). Previous work in this field has focused on estimating potential energies of bulk structures. We investigate the possibility to approximate both t...
| Main Authors: | , , |
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| Format: | Others |
| Language: | English |
| Published: |
Luleå tekniska universitet, Institutionen för teknikvetenskap och matematik
2017
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| Subjects: | |
| Online Access: | http://urn.kb.se/resolve?urn=urn:nbn:se:ltu:diva-62568 |