Machine learning method for tight-binding Hamiltonian parameterization from ab-initio band structure
Abstract The tight-binding (TB) method is an ideal candidate for determining electronic and transport properties for a large-scale system. It describes the system as real-space Hamiltonian matrices expressed on a manageable number of parameters, leading to substantially lower computational costs tha...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Publishing Group
2021-01-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-020-00490-5 |