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  5. CPMD

CPMD

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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

  • http://www.cpmd.org/

Mentors

  • T. Klöffel, RRZE, hpc-support@fau.de
  • AG B. Meyer (Interdisciplinary Center for Molecular Materials)
Erlangen National High Performance Computing Center (NHR@FAU)
Martensstraße 1
91058 Erlangen
Germany
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