CPMD: Car-Parrinello molecular dynamics

摘要

We present the ab initio molecular dynamics code CPMD. This plane wave/pseudopotential based Kohn-Sham density functional code with a rich set of features is successfully applied to calculate static and dynamic properties for a wide range of molecules and materials. Its flexibility and high performance on many computer platforms make it an optimal tool for the study of liquids, surfaces, crystals as well as biomolecules.