CP2K Open Source Molecular Dynamics

In this exercise, you will perform ab initio molecular dynamics using Second Generation Car-Parrinello (SGCP) molecular dynamics.

Please cite Phys. Rev. Lett. 98, 066401 , if you use this method.

Published work using SGCP method:

J. Phys. Chem. C 2018, 122, 42, 24068–24076

J. Phys. Chem. Lett. 2020, 11, 9, 3724–3730

Introduction