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Topic Title: CAMD Open Software project (CAMPOS)
Topic Summary: Center for Atomic-scale Materials Design, Institut for Fysik, DTU. DACAPO (pseudopot. MD) and GPAW (DFT Python code)
Created On: 4/10/2008 3:12 PM

 4/10/2008 3:12 PM

Cathy Rohrer

Posts: 584
Joined: 2/6/2007

The CAMD Open Software project (CAMPOS) is a collection of programs for atomic-scale simulations. The programs all have Python interfaces, and share the tools in the “Atomic Simulation Environment”. Python gives a simple and yet flexible interface to the codes: scripts for simple calculations look almost like traditional input files, but all the power of a modern programming language is available to the advanced user. The programs are all released under the GNU General Public License and people are invited to participate in using and developing the code. Several codes are available which all run from the Atomic Simulation Environment:

• DACAPO ultra-soft pseudopotential molecular dynamics
Dacapo is a total energy program based on density functional theory. It uses a plane wave basis for the valence electronic states and describes the core-electron interactions with Vanderbilt ultrasoft pseudo-potentials. Example applications include metal surfaces with adsorbates. Last updated November 12, 2007.

• Asap effective medium theory atomistics
ASAP is a calculator for doing large-scale classical molecular dynamics. ASAP currently implements the Effective Medium Potential (EMT) for the elements Ni, Cu, Pd, Ag, Pt and Au (and their alloys). There is also experimental support for Mg and Mo. Last updated March 12, 2008.

• GPAW density-functional theory Python code
GPAW is based on the projector-augmented wave method. It uses real-space uniform grids and multigrid methods. Last updated February 14, 2008.

Citation: "Software," Center for Atomic-scale Materials Design, Institut for Fysik, DTU. Last updated October 3, 2008.

Sample publications:
• J. Akola, M. Walter, R. L. Whetten, H. Häkkinen and H. Grönbeck, "On the structure of Thiolate-Protected Au25," J. Am. Chem. Soc., Vol 130, 3756-3757, 2008.
• J. J. Mortensen, L. B. Hansen , and K. W. Jacobsen, "Real-space grid implementation of the projector augmented wave method," Physical Review B, Vol. 71, 035109, 2005.
• P. E. Blöchl, "Projector augmented-wave method," Physical Review B, Vol. 50, 17953, 1994.

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