Spin-Adapted TDDFT
Fuente:
arXiv
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| Autori principali: | , |
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| Natura: | Preprint |
| Pubblicazione: |
2026
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| _version_ | 1866918519104339968 |
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| author | Zhang, Xiaoyu Wang, Tai |
| author_facet | Zhang, Xiaoyu Wang, Tai |
| contents | Linear-response TDDFT is widely used for excited states but suffers from spin contamination in spin-conserving and spin-flip channels. Spin-adapted RPA was developed using tensor equation-of-motion and applying the Wigner-Eckart theorem with tensor decoupling. Casting the RPA Fock matrix and kernels as energy derivatives gives a TDDFT extension. To restore spin-component degeneracy, we use hybrids combining HF exchange with spin-unpolarized pure XC parts. Benchmarks, Cr$_2$ dissociation, and phenol O-H conical intersections demonstrate the method. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2605_19361 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Spin-Adapted TDDFT Zhang, Xiaoyu Wang, Tai Chemical Physics Linear-response TDDFT is widely used for excited states but suffers from spin contamination in spin-conserving and spin-flip channels. Spin-adapted RPA was developed using tensor equation-of-motion and applying the Wigner-Eckart theorem with tensor decoupling. Casting the RPA Fock matrix and kernels as energy derivatives gives a TDDFT extension. To restore spin-component degeneracy, we use hybrids combining HF exchange with spin-unpolarized pure XC parts. Benchmarks, Cr$_2$ dissociation, and phenol O-H conical intersections demonstrate the method. |
| title | Spin-Adapted TDDFT |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2605.19361 |