Watching Chemistry Happen

Simulating the fundamental reactivity of molecules, in particular after photo-excitation, requires solution of the time-dependent Schrödinger equation with the nuclei treated as quantum particles.  These quantum dynamics simulations are a present active field of research. They provide interpretation of experiments such as pump-probe spectroscopy, and give insight into the excited-state chemistry for molecules of biological and technological importance, either isolated or in the condensed phase. They are, however, technically and computationally challenging. In this workshop, we will bring together chemists, mathematicians and physicists with the aim to make the separate communities aware that we are often looking at different aspects of the same problem, and to set common grounds for future progress. A set of topics will be discussed that represent the difficulties of present-day approaches. These are (i) Including solvent (ii) Diabatisation (iii) Exact factorisation and novel surface hopping (iv) Multiple-state crossings and (v) General non-adiabatic couplings.