Active maintenance of these web resources ceased in 2012 and they will not be updated. They are posted for archival purposes only. |
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 Cathy Rohrer Posts: 584 Joined: 2/6/2007
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This website provides all the source code needed to perform complex density functional calculations. The software is fully cached and register optimized, and runs in serial, threaded, MPI and mixed threaded-MPI parallel environments. The software can perform both plane wave pseudopotential and wavelet all-electron calculations within a unified framework for periodic supercells. Open software.
Citation: "Welcome to DFT++," Arias Research Group Initiative, Cornell University. Copyright 1996-2003, Sohrab Ismail-Beigi. Launch Site Related publication: S. Ismail-Beigi and T.A. Arias, "New Algebraic Formulation of Density Functional Calculation",Computer Physics Communications, 128, pp 1-45, June 2000. |
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