Ensemble Time-Dependent Density Functional Theory
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arXiv
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| Main Authors: | , , |
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| Format: | Preprint |
| Published: |
2025
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| _version_ | 1866913151442747392 |
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| author | Daas, Kimberly J. Crisostomo, Steven Burke, Kieron |
| author_facet | Daas, Kimberly J. Crisostomo, Steven Burke, Kieron |
| contents | Time-dependent density functional theory (TDDFT) is a standard approach for calculating optical excitations of molecules and solids, while ensemble DFT (EDFT) is a promising alternative under development. We introduce ensemble TDDFT (ETDDFT), a practical theory that combines the two, generalizing both; we ensemble-generalize the Gross-Kohn equation and the exchange-correlation kernel of TDDFT, and generalize EDFT to time-dependent problems. We relate coordinate scaling to the adiabatic connection. The new theory provides multiple avenues for constructing and using approximations. We illustrate these on the 2-site Hubbard model. We connect our results to the more general case of non-perturbative time-dependence. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2507_19464 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Ensemble Time-Dependent Density Functional Theory Daas, Kimberly J. Crisostomo, Steven Burke, Kieron Chemical Physics Time-dependent density functional theory (TDDFT) is a standard approach for calculating optical excitations of molecules and solids, while ensemble DFT (EDFT) is a promising alternative under development. We introduce ensemble TDDFT (ETDDFT), a practical theory that combines the two, generalizing both; we ensemble-generalize the Gross-Kohn equation and the exchange-correlation kernel of TDDFT, and generalize EDFT to time-dependent problems. We relate coordinate scaling to the adiabatic connection. The new theory provides multiple avenues for constructing and using approximations. We illustrate these on the 2-site Hubbard model. We connect our results to the more general case of non-perturbative time-dependence. |
| title | Ensemble Time-Dependent Density Functional Theory |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2507.19464 |