Triplet Tuning: A Novel Family of Non-Empirical Exchange–Correlation Functionals
In the framework of density functional theory (DFT), the lowest triplet excited state (T 1 ) can be evaluated using multiple formulations, the most straightforward of which are unrestricted density functional theory (UDFT) and time-dependent density functional theory (TDDFT). Assuming the exact exch...
| Main Authors: | , |
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| Other Authors: | |
| Format: | Article |
| Language: | English |
| Published: |
American Chemical Society (ACS)
2020
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| Online Access: | https://hdl.handle.net/1721.1/125408 |