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About: OpenAtom     Goto   Sponge   NotDistinct   Permalink

An Entity of Type : owl:Thing, within Data Space : dbpedia.demo.openlinksw.com associated with source document(s)

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). It is widely used to study systems consisting of hundreds to thousands of atoms. CPAIMD computations involve many interdependent phases with high communication overhead including multiple concurrent sparse 3D Fast Fourier Transforms (3D-FFTs), non-square matrix multiplies and few concurrent dense 3D-FFTs.