Electronic Properties of Carbon Nanobelts Predicted by Thermally-Assisted-Occupation DFT
Accurate prediction of properties of large-scale multi-reference (MR) electronic systems remains difficult for traditional computational methods (e.g., the Hartree–Fock theory and Kohn–Sham density functional theory (DFT)). Recently, thermally-assisted-occupation (TAO)-DFT has been demonstrated to o...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2021-08-01
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| Series: | Nanomaterials |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2079-4991/11/9/2224 |