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The Code

What is CPMD?

Information on CPMD

The CPMD code is a plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics. Its first version  was developed by Jurg Hutter at IBM Zurich Research Laboratory starting from the original Car-Parrinello codes. During the years many people from diverse organizations contributed to the development of the code and of its pseudopotential library:

 

M. Parrinello, J. Hutter, D. Marx, P. Focher, M. Tuckerman, W. Andreoni, A. Curioni, M. Boero, E. Fois, U. Roetlisberger, P. Giannozzi, T. Deutsch, A. Alavi, D. Sebastiani, A. Laio, J. VandeVondele, I. Tavernelli, A. Seitsonen, S. Billeter, V. Weber, T. Laino, I. Fedulova and others.

 

The current version, 4.1, 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 us .

 

CPMD runs on many different computer architectures and it is well parallelized (MPI and Mixed MPI/SMP).

CPMD capabilities

  • 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 states
  • Many electronic properties
  • Time-dependent DFT (excitations, molecular dynamics in excited states)
  • Coarse-grained non-Markovian metadynamics
 
If you want to know more about the CPMD capabilities please check the on-line manual or download it (PDF) .
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