CPMD
CPMD is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.
Availability / Target HPC systems
CPMD requires an individual license.
Notes
TBD
Sample job scripts
none yet; please volunteer!
Further information
Mentors
- T. Klöffel, RRZE, hpc-support@fau.de
- AG B. Meyer (Interdisciplinary Center for Molecular Materials)