Home Page - Quantum EspressoIs an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.
Dacapo - Atomic Simulation Environment
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. For an overview see the Pseudopotential Library page. Calculations using dacapo are done using the Atomic Simulation Environment (ASE). A model of the active site of the enzyme nit
Car-Parrinello Molecular Dynamics
The development of CPMD started in 1990 by a team of researchers at IBM Research Zurich. Between 1994 and 2001, the CPMD code was jointly developed between IBM and the Max Planck Institute. In 2001, a consortium has been established in order to coordinate the development and distribution of the CPMD code. The consortium was a virtual organization that comprised all the users and developers of the
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