Active maintenance of these web resources ceased in 2012 and they will not be updated. They are posted for archival purposes only.
2/7/2007 9:30 PM
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.
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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