Molecular Quantum Dynamics

Teacher : Fabien Gatti – University Paris-Saclay

This lecture focuses on the usage and current applications of Molecular Quantum Dynamics, the methodology in theoretical chemistry where both the electrons and the nuclei in a molecule are treated with quantum mechanical calculations. Recent success in helping to understand experimental observations in fields like photochemistry, reactive scattering, or femto- and attosecond chemistry and spectroscopy underline that nuclear quantum mechanical effects affect many areas of chemical and physical research. Being important to correctly understand many observations in chemical, organic and biological systems, or for the understanding of molecular spectroscopy, the range of applications covered by molecular quantum dynamics comprises broad areas of science: from astrophysics and the physics and chemistry of the atmosphere, over elementary processes in chemistry, to biological processes (such as the first steps of photosynthesis or vision).  Strong emphasis is put on an educational presentation of the fundamental concepts, so that the student can inform himself about the most important concepts, like eigenstates, wave packets, quantum mechanical resonances, potnetial energy surface, Born-Oppenheimer approximation, etc. We present illustrative examples of time-dependent quantum mechanics as animations of realistic wave packets with the MCTDH program package (Multi Configuration Time Dependent Hartree calculations) to assist in visualization.