The second WG will focus on adapting existing computational tools and on developing new ones to provide direct support to experiments and to guide the research in the attochemistry field. The development of highly parallelized computational codes will be also particularly important in view of the exploitation of the existing supercomputer infrastructure.
The major objectives to be achieved within this WG include:
- generation of a new set of computational methods to describe ionization of molecules with inclusion of electron correlation
- implementation of time-dependent methods with inclusion of Auger decay during charge migration
- development of new semi-classical methods for the description of the coupled electron and nuclear dynamics that follows ionization and/or excitation by an attosecond pulse
- inclusion of nuclear motion during Auger decay
- extension of the semi-classical three-step model of HHG to account for the coupling between electronic and nuclear motions.
This WG will consist of several research tasks concerning the theoretical description of ionization of medium-size and large molecules by attosecond pulses and the theoretical modelling of attosecond pump-probe experiments. Furthermore, theoretical modelling of molecular fragmentation resulting from irradiation with attosecond pulses will be taken into account.
The application of the new codes to model ionization of molecules embedded in a solvent and the theoretical description of high-harmonic generation in molecules will be also developed within this WG.
