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Overview of theoretical research in France on ultrafast processes in molecules

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Abstract

Ultrafast processes initiated in molecules by light or collision are extremely widespread. The intrinsic timescale of nuclear motion is the femtosecond (1 fs = 10\(^{-15}\) s) and the one of electrons, lighter particles, is the attosecond (1 as = 10\(^{-18}\) s). Dynamics simulations are essential for understanding the mechanism, rate and yield of ultrafast processes. In this article, we review recent theoretical works, performed in France, to describe photon-induced or collision-induced ultrafast processes in molecules. In particular, we discuss recent studies on quantum dynamics of small molecules or Hamiltonian models, and works focused on “on-the-fly” mixed quantum-classical dynamics of molecules. Both state-of-the-art applications and method developments towards overcoming current bottlenecks are presented.

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Acknowledegment

M.V. thanks Jérémie Caillat for fruitfull discussions at the beginning of the writing of this mini-review.

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    Morgane Vacher

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Vacher, M. Overview of theoretical research in France on ultrafast processes in molecules. Eur. Phys. J. Spec. Top. 232, 2069–2079 (2023). https://doi.org/10.1140/epjs/s11734-023-00906-5

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