CPMD
Overview*
The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.
CPMD can only be used with a valid license.
Core Methods*
- Integration Techniques
- Original paper on the Car-Parrinello method
- DIIS optimization
- Linear scaling geometry optimizer
- Dual-level parallelization, Taskgroups parallelization and Distributed linear algebra
- Finite Temperature DFT
- Ab Initio Path Integral Molecular Dynamics
- Ab Initio Constrained Molecular Dynamics
- Ab Initio Molecular Dynamics with controlled pressure
- Dipole Moment in periodic systems and Wannier Functions
- Molecular dynamics in low-spin excited states
- QM/MM methods
- Response Functions calculations, NMR and IR
- Time Dependent DFT
- Metadynamics
Users at FAU
- Computer Chemistry Center (Prof. Bernd Meyer)
Tips on Usage at RRZE
Further Information
*Taken from and more information available at https://github.com/CPMD-code