Compute Canada

What is CPMD?

Please note: The FAQ pages at the HPCVL website are continuously being revised. Some pages might pertain to an older configuration of the system. Please let us know if you encounter problems or inaccuracies, and we will correct the entries.

The CPMD code is a parallelized plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio Molecular Dynamics simulation as described by Car and Parinello (R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985)) and is distributed free of charge to non-profit organizations. CPMD runs on many different computer architectures and it is well parallelized.

CPMD performs many Quantum-Chemical and Molecular-Dynamics calculations, including:

  1. Wavefunction optimization: direct minimization and diagonalization
  2. Geometry optimization: local optimization and simulated annealing
  3. Molecular dynamics: NVE, NVT, NPT ensembles.
  4. Path integral MD, free-energy path-sampling methods
  5. Response functions and many electronic structure properties
  6. Time-dependent DFT (excitations, molecular dynamics in excited states)
  7. LDA, LSD and many popular gradient correction schemes
  8. Isolated systems and system with periodic boundary conditions; k-points
  9. Hybrid quantum mechanical / molecular mechanics calculations (QM/MM)
  10. Coarse-grained non-Markovian meta-dynamics
  11. Works with norm conserving or ultra-soft pseudopotentials

For a complete list of capabilities of CPMD, consult the CPMD online manual, or check an extensive database of related publication.