Kohn-Sham-Proca equations for ultrafast exciton dynamics
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arXiv
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| Auteurs principaux: | , , , |
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| Format: | Preprint |
| Publié: |
2024
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| _version_ | 1866917915651997696 |
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| author | Dewhurst, J. K. Gill, D. Shallcross, S. Sharma, S. |
| author_facet | Dewhurst, J. K. Gill, D. Shallcross, S. Sharma, S. |
| contents | A long standing problem in time dependent density functional theory (TD-DFT) has been the absence of a functional able to capture excitonic physics under laser pump conditions. Here we introduce a Kohn-Sham-Proca scheme that we demonstrate reproduces both linear response excitonic effects in the absorption in excellent agreement with experiment for a wide range of materials, but also captures excitonic physics in the highly non-linear regime of ultrafast laser pumping, in particular laser fluence dependent "bleaching" (i.e. reduction) of the excitonic weight and the appearance of excitonic side bands. The approach is a procedural functional -- the Kohn-Sham and Proca equations are simultaneously time propagated -- allowing the straight-forward inclusion of, for example, lattice and spin degrees of freedom into excitonic physics. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2401_16140 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Kohn-Sham-Proca equations for ultrafast exciton dynamics Dewhurst, J. K. Gill, D. Shallcross, S. Sharma, S. Materials Science A long standing problem in time dependent density functional theory (TD-DFT) has been the absence of a functional able to capture excitonic physics under laser pump conditions. Here we introduce a Kohn-Sham-Proca scheme that we demonstrate reproduces both linear response excitonic effects in the absorption in excellent agreement with experiment for a wide range of materials, but also captures excitonic physics in the highly non-linear regime of ultrafast laser pumping, in particular laser fluence dependent "bleaching" (i.e. reduction) of the excitonic weight and the appearance of excitonic side bands. The approach is a procedural functional -- the Kohn-Sham and Proca equations are simultaneously time propagated -- allowing the straight-forward inclusion of, for example, lattice and spin degrees of freedom into excitonic physics. |
| title | Kohn-Sham-Proca equations for ultrafast exciton dynamics |
| topic | Materials Science |
| url | https://arxiv.org/abs/2401.16140 |