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DOE OSTI · 2530501

The exact exchange–correlation potential in time-dependent density functional theory: Choreographing electrons with steps and peaks

Dar, Davood·Lacombe, Lionel·Maitra, Neepa T.
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Abstract

The time-dependent exchange–correlation potential has the unusual task of 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 approximation. Here, we review what has been learned about these features in the exact exchange–correlation potential of 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.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRYCharge transferDensity-matrixLocal density approximationsPump probe spectroscopySlater determinantTime dependent density functional theory

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Dar, Davood, Lacombe, Lionel, Maitra, Neepa T.. 2022-09-30. The exact exchange–correlation potential in time-dependent density functional theory: Choreographing electrons with steps and peaks. https://doi.org/10.1063/5.0096627

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