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Topic Title: CPMD
Topic Summary: CPMD consortium. Parallelized plane wave/pseudopotential implementation of DFT for MD (Free to non-profits)
Created On: 2/7/2007 9:30 PM

 2/7/2007 9:30 PM

Cathy Rohrer

Posts: 584
Joined: 2/6/2007

The CPMD code is a parallelized 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. The CPMD consortium is coordinated by M. Parrinello & W. Andreoni.

CPMD runs on any platform with a Fortran77 compiler.

Citation: "CPMD consortium page," CPMD consortium. Copyright IBM Corp and Max Planck Institute, Stuttgart. Last modified January 2008.

Launch Site
Access CPMD on-line manual.

Sample publications using CPMD:
• O. Yazyev, I. Tavernelli, U. Rothlisberger, and L. Helm
Early stages of radiation damage in graphite and carbon nanostructures: A first-principles molecular dynamics study, PHYS. REV. B 75, 115418 (2007).
• Capron N, Broqvist P, Pasquarello A
Migration of oxygen vacancy in HfO2 and across the HfO2/SiO2 interface: A first-principles investigation,
APPLIED PHYSICS LETTERS 91 (19): Art. No. 192905 NOV 5 2007.
• B. Rotenberg,V. Marry, P. Vuilleumier, N. Malikova, C. Simon and P. Turq
Water and ions in clays: Unraveling the interlayer/micropore exchange using molecular dynamics,
GEOCHIMICA ET COSMOCHIMICA, vol. 71 (21), pp 5089-5101 2007.
Full publication list

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