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Theoretical modelling of attosecond dynamics induced by X-ray free-electron lasers


P5: Ultrafast phenomena at the nanoscale


X-ray free-electron lasers (XFELs) are nowadays able to deliver few-femtosecond and sub-femtosecond light pulses in the XUV and X-Ray frequency regions, which allows one to investigate, for the first time, the ultrafast electronic dynamics triggered in atoms, molecules and materials at its natural time scale, the attosecond. The goal is to attain control at the ultrashort time scale by manipulating in real time the motion of electrons and atomic nuclei. In brief, the electron hole created after ionization by such pulses freely evolves for a few femtoseconds until, later on, it is coupled to the slower nuclear motion leading to geometrical changes in the molecular structure and/or fragmentation. This can yield localization of the charge in specific fragments. As a result, these experiments seek to attain control on chemical reactivity by tailoring the laser pulses (phase and amplitude) at the attosecond time scale.

The IMDEA-Nano group is world expert in developing theoretical methods to describe ionization processes as those induced by XFELs (see, e.g., These methods rely on the ab initio solution of the time dependent Schrödinger equation, which requires the use of advanced supercomputers, such as those available at the European Supercomputer network, among them the Mare Nostrum Supercomputer in Spain. Most of the methods that will be used are already available in the group. 

The project will provide theoretical support to ongoing and future experiments performed at the European XFEL (, with which IMDEA Nano is associated through a recent agreement. Therefore, although the research will be 100% theoretical, it will be performed very close to actual experimental measurements and/or will be used to predict new physical phenomena that could be observed in XFEL facilities and eventually to design new experiments. Collaboration with the theory groups of IMDEA Nano and Universidad Autónoma de Madrid working in these topics will be straightforward. Secondments at the European XFEL in Hamburg will be offered in order to assist experimental measurements inspired by the theoretical modelling. Theoretical training will be provided through some of the schools organized by the AttoChem European network (, coordinated by the IMDEA group, such as the Erice School in Attosecond science and the Zaragoza School in Theoretical Attosecond methods.

See also the AttoChem videos at


Bachelor or Master in Physics or Theoretical Chemistry, with basic knowledge of operating systems, preferentially linux, and programming in Fortran, C, C++ or Python. Inclination for theoretical research and mathematical developments.

To be positively valued:

  • Proactivity
  • Enthusiasm and creative thinking
  • Ability to work autonomously under group-oriented strategy


IMDEA Nanoscience Modelling Group is formed by an interdisciplinary team of researchers and collaborators that aim at developing state-of-the-art time-dependent methods to address newly emerging fundamental questions about the role of sub-fs and attosecond coherent electron and nuclear dynamics in physics and chemistry.

We aim at answering crucial questions as, e.g., how the initial electronic coherences created by an attosecond pulse manifest on a longer time scale, or how the interplay between electronic and nuclear degrees of freedom affects the final localization of the charge. From a more practical point of view, the new theoretical tools should allow us to explore new applications of attosecond techniques on complex molecules and solids.

The group will guarantee access to computational resources to carry out the thesis through liaisons with the Computing Center at Universidad Autónoma de Madrid (CCC-UAM), and open calls to the Spanish Supercomputing Network (RES) or other European Partnerships.


Prof. Fernando Martín

Research Group website:

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