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CPMD is a well parallelized, plane wave/pseudopotential implementation of Denisty Functional Theory, developed especially for ab-inito molecular dynamics. It was developed at IBM Zurich Research Laboratory.

The current version, 3.15, is copyrighted jointly by IBM Corp and by Max Planck Institute, Stuttgart, and is distributed free of charge to non-profit organizations ( see download ). Profit organizations interested at the code should contact the developer.
CPMD runs on many different computer architectures and it is well parallelized (MPI and Mixed MPI/SMP).

The CPMD web site lists the following features for CPMD:
  • Works with norm conserving or ultrasoft pseudopotentials
  • LDA, LSD and the most popular gradient correction schemes; free energy density functional implementation
  • Isolated systems and system with periodic boundary conditions; k-points
  • Molecular and crystal symmetry
  • Wavefunction optimization: direct minimization and diagonalization
  • Geometry optimization: local optimization and simulated annealing
  • Molecular dynamics: constant energy, constant temperature and constant pressure
  • Path integral MD
  • Response functions
  • Excited statesMany electronic properties
  • Time-dependent DFT (excitations, molecular dynamics in excited states)
  • Coarse-grained non-Markovian metadynamics

Official Homepage

Users Manual
On-line Manual
Manual in PDF

Other References
CPMD References

License Agreement and Citation Format
License Agreement
CPMD Free License

Citation Format 
Publications of results obtained with CPMD should acknowledge its use by an appropriate citation of the following kind:

CPMD, http://www.cpmd.org/,
Copyright IBM Corp 1990-2008,
Copyright MPI für Festkörperforschung Stuttgart 1997-2001.

How to Access the Program 

This package is not available yet, but we are planing to install this package in the near future.

Using the Program
Additional Notes
Last Updated - 4th Oct 2011
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