Openatom

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OpenAtom is a massively parallel quantum chemistry application written in Charm++ for simulations on supercomputers.

Its developmental version was called LeanCP. Many important problems in material science, chemistry, solid-state physics, and biophysics require a modeling approach based on fundamental quantum mechanical principles.

A particular approach that has proved to be relatively efficient and useful is Car-Parrinello ab initio molecular dynamics (CPAIMD).