Computational chemistry and physics beyond the petascale

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This award is funded under the American Recovery and Reinvestment Act of 2009.Robert J. Harrison, Adolfo G Eguiluz and Gregory D Peterson of the University of Tennessee, Knoxville are developing a new generation of scalable chemistry and physics codes with an immediate target of the petascale computers now being deployed by the NSF but with a vision that incorporates the exascale computers anticipated within a decade. Their immediate interests are in electronic structure with applications in chemical catalysis and solid state physics. However, the new computational framework is broadly applicable and opens up petascale simulation to a much wider audience by including a range of interfaces suitable for both experts and first-time users. The software is based upon MADNESS (http://code.google.com/p/m-a-d-n-e-s-s).Educational and reference resources are being developed to span the needs of senior high-school, undergraduate, graduate students, and expert users, with courses made available at the NSF National Institute for Computational Science at UT.