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