The field of first principle molecular dynamics simulation was born 20 years ago with the Car-Parrinello molecular dynamics method. For the first time, it became possible to combine Molecular Dynamics (MD) simulations of atomic and molecular systems with on the fly electronic structure calculations. Since then, first principle MD was successfully applied in several different areas, including physics, material science, chemistry and biochemistry. At the same time, continuous methodological developments enabled the field to grow and new scientific problems to be tackled.
In this tutorial, we aim at giving an overview of the basic methods of first-principle molecular dynamics, in two implementations either using plane waves, or localized basis sets, and a flavor of a few advanced topics, properties calculations, reactive processes, QM/MM methods...
The morning sessions are lectures introducing the methods and in the afternoons there are computer exercises in which these methods will be applied. During these practical classes the students will run simulations using CPMD and CP2K packages, to apply the techniques discussed in the morning lectures and be acquainted with these packages.
The course does not assume any previous knowledge in molecular simulations. However, elementary knowledge in quantum and statistical physics is assumed.
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