The Exact Exchange-Correlation Potential in Time-Dependent Density Functional Theory: Choreographing Electrons with Steps and Peaks
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arXiv
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| Autores principales: | , , |
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| Formato: | Preprint |
| Publicado: |
2022
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| _version_ | 1866913395794509824 |
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| author | Dar, Davood Lacombe, Lionel Maitra, Neepa T. |
| author_facet | Dar, Davood Lacombe, Lionel Maitra, Neepa T. |
| contents | The time-dependent exchange-correlation potential has an unusual task in directing fictitious non-interacting electrons to move with exactly the same probability density as true interacting electrons. This has intriguing implications for its structure, especially in the non-perturbative regime, leading to step and peak features that cannot be captured by bootstrapping any ground-state functional approximations. We review what has been learned about these features in the exact exchange-correlation potential in time-dependent density functional theory in the past decade or so, and implications for the performance of simulations when electrons are driven far from any ground-state. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2205_03691 |
| institution | arXiv |
| publishDate | 2022 |
| record_format | arxiv |
| spellingShingle | The Exact Exchange-Correlation Potential in Time-Dependent Density Functional Theory: Choreographing Electrons with Steps and Peaks Dar, Davood Lacombe, Lionel Maitra, Neepa T. Chemical Physics The time-dependent exchange-correlation potential has an unusual task in directing fictitious non-interacting electrons to move with exactly the same probability density as true interacting electrons. This has intriguing implications for its structure, especially in the non-perturbative regime, leading to step and peak features that cannot be captured by bootstrapping any ground-state functional approximations. We review what has been learned about these features in the exact exchange-correlation potential in time-dependent density functional theory in the past decade or so, and implications for the performance of simulations when electrons are driven far from any ground-state. |
| title | The Exact Exchange-Correlation Potential in Time-Dependent Density Functional Theory: Choreographing Electrons with Steps and Peaks |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2205.03691 |