Ab Initio Electronic Structure Computations on EGEE Grid
نویسنده
چکیده
Several computational chemistry techniques applied to the solution of computational chemistry problems are presented. The examples including vibrational analysis, chemical reaction studies point toward certain areas of research in chemistry where Grid computing can be applied with success. In parallel to tasks to which Grid computing can be applied directly we give a recipe for designing the computations (not very well suited for Grid environment) in a way they can benefit from Grid computing. The main strength of the Grid – i.e. the ability to deal with huge data sets on short time scales is discussed.
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