From the “Computational Methods for Attosecond Molecular Processes” Schools annually held in Zaragoza, within the activities of our Action NEXT-CA 22148, a very important publication resulted.
The paper discusses how the ionization of molecules by ultrashort extreme ultraviolet (XUV) and X-ray pulses initiates ultrafast electron-nuclear dynamics that are fundamental to attochemistry. Compared with atoms, molecules are more challenging to describe theoretically because they possess multicenter potentials, lower symmetry, and intrinsic vibrational motion. These features complicate the treatment of continuum states and require approaches that go beyond conventional atomic physics and quantum chemistry methods. While atomic ionization is relatively well understood, theoretical and computational methods for molecular ionization remain fragmented and often focus on specific aspects of the problem. The tutorial aims to clarify the key differences between atomic and molecular ionization, outline the main theoretical challenges, and review selected computational strategies that can be applied across both weak- and strong-field ionization regimes.
Full publication is available here: https://www.nature.com/articles/s42005-026-02671-y
This publication is a result of NEXT- C.A. 22148, supported by COST (European Cooperation in Science and Technology). Our Actions help connect research initiatives across Europe and enable scientists to grow their ideas by sharing them with their peers. This boosts their research, career and innovation. https://www.cost.eu/. COST is supported by the European Union.
