What is CPMD?

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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.