The field of ab initio molecular dynamics simulation was originally conceived within theoretical physics in the late 1950s and early 1960s, but is applied today mostly in materials science and in the modeling of biomolecules thanks to the pioneering work of Car and Parrinello, who almost 30 years ago conceived the Car-Parrinello molecular dynamics (CPMD) method.
WIthin CPMD, 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, molecular dynamics simulations of systems comprising up to a few hundred atoms is possible by using the Density Functional Theory. First developed in solid state physics, DFT has now been used with great success for the study of molecular systems.Applications of ab inito Molecular Dynamics simulations employing the Car-Parrinello scheme thus range from the thermodynamics of solids and liquids to the study of chemical reactions in solution, covering different areas, including physics, material science, chemistry and biochemistry.
In this tutorial, we aim at giving an overview of the basic methods of first-principle molecular dynamics by using plane waves, as in the original CPDM implementation together with 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.
The course does not assume any previous knowledge in molecular simulations. However, elementary knowledge in quantum and statistical physics is assumed.
This tutorial will cover most of the aspects of the Car-Parrinello method: Density Functional Theory, plane waves techniques, parallelization, Molecular Dynamics simulations, properties calculation. It will also aim at familiarizing the participants with the current implementation of the Car-Parrinello Molecular Dynamics (CPMD) code developed at the IBM Zurich Research Laboratory and at the Max-Planck Institut für Festkörperforschung, Stuttgart (see, http://www.cpmd.org).