School on New Computational Methods for Attosecond Molecular Processes
The recent development of novel light sources like x-ray free-electron lasers and table-top lasers for high-harmonic generation, which are capable of delivering controllable sequences of intense sub-femtosecond ionizing pulses, has opened the way to monitor and control electron dynamics in atoms and molecules at its natural time scale, the attosecond. This has led to an entire new field of research, which is usually called Attosecond Chemistry (see, e.g, a recent review by the applicant  and references [2-5]). The great potential of this field to create a new way of doing chemistry, e.g., by modifying chemical properties and reactivity, by directly acting on the electronic motion, has been recognized by the European COST association, which has recently approved the creation of the AttoChem network , chaired by the PI of the present proposal. As of today, all crucial experimental developments in this discipline have been accompanied by accurate theoretical modelling, which must describe the coherent superposition of electronic continuum states that the interaction of such pulses with molecules generates. However, this goes beyond the capabilities of standard quantum-chemistry or molecular-physics packages, which have been designed to describe the lowest bound states, but not the ionization states that are populated by these light pulses. Furthermore, stationary-state pictures based on lowest-order perturbation theory are, in most cases, inapplicable, so one is forced to solve the time-dependent Schrödinger equation or approximations to it in the electronic continuum. For this reason, new theoretical methods outside the traditional quantum-chemistry realm had to be developed during the last decade (see  and, in particular, a recent review of the status of theory in this field ). The purpose of this school is to introduce such methods, in particular, state-of-the-art ab-initio and hybrid time-dependent, as well as TDDFT numerical methods that can cope with ultra-fast dynamics in the electronic continuum of molecules, with an emphasis on unbound states in strong-fields and on the need to go beyond single-active-electron models to properly account for electron correlation. The school is directed to advanced master students, PhD students and young post-doctoral researchers in atomic and molecular physics, theoretical chemistry and applied mathematics, with an interest in developing new software for coherent control of electronic dynamics in systems of chemical interest.
Fernando Martin ( Universidad Autonoma de Madrid ) - Organiser
Alicia Palacios ( Universidad Autonoma de Madrid ) - Organiser
Wilson Rodríguez ( Universidad Autónoma de Madrid ) - Organiser