This book explains the usage and application of Molecular Quantum Dynamics the methodology
where both the electrons and the nuclei in a molecule are treated with quantum mechanical
calculations. This volume of Lecture Notes in Chemistry addresses graduate students and
postdocs in the field of theoretical chemistry as well as postgraduate students researchers
and teachers from neighboring fields such as quantum physics biochemistry biophysics or
anyone else who is interested in this rising method in theoretical chemistry and who wants to
gain experience in the opportunities it can offer. It can also be useful for teachers
interested in illustrative examples of time-dependent quantum mechanics as animations of
realistic wave packets have been designed to assist in visualization. Assuming a basic
knowledge about quantum mechanics the authors link their explanations to recent experimental
investigations where Molecular Quantum Dynamics proved successful and necessary for the
understanding of the experimental results. Examples including reactive scattering
photochemistry tunneling femto- and attosecond chemistry and spectroscopy cold chemistry or
crossed-beam experiments illustrate the power of the method. The book restricts complicated
formalism to the necessary and in a self-contained and clearly explained way offering the
reader an introduction to and instructions for practical exercises. Continuative explanation
and math are optionally supplemented for the interested reader. The reader learns how to apply
example simulations with the MCTDH program package (Multi Configuration Time Dependent Hartree
calculations). Readers can thus obtain the tools to run their own simulations and apply them to
their problems. Selected scripts and program code from the examples are made available as
supplementary material. This book bridges the gap between the existing textbooks on fundamental
theoretical chemistry and research monographs focusing on sophisticated applications. It is a
must-read for everyone who wants to gain a sound understanding of Molecular Quantum Dynamics
simulations and to obtain basic experience in running their own simulations.
