Computational chemistry and physics beyond the petascale

University Of Tennessee Knoxville, Knoxville TN

Investigators

Abstract

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.