The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.

CPMD can only be used with a valid license.

Core Methods*

  • Integration Techniques
  • Original paper on the Car-Parrinello method
  • DIIS optimization
  • Linear scaling geometry optimizer
  • Dual-level parallelization, Taskgroups parallelization and Distributed linear algebra
  • Finite Temperature DFT
  • Ab Initio Path Integral Molecular Dynamics
  • Ab Initio Constrained Molecular Dynamics
  • Ab Initio Molecular Dynamics with controlled pressure
  • Dipole Moment in periodic systems and Wannier Functions
  • Molecular dynamics in low-spin excited states
  • QM/MM methods
  • Response Functions calculations, NMR and IR
  • Time Dependent DFT
  • Metadynamics

Users at FAU


Tips on Usage at RRZE


Further Information

*Taken from and more information available at https://www.cpmd.org