Dr. Edoardo Apra
Sr. R&D Staff
Computational Chemical Sciences Group, Center for Computational Sciences, Oak Ridge National Laboratory
Our recipient of the 2010 HPCwire Reader’s Choice Award for Supercomputing Achievement, Dr. Aprà was honored for his work with a computational chemistry application known as NWChem, which was developed at Pacific Northwest National Laboratory. Under Aprà’s expert guidance, the application reached an astounding 1.39 thousand trillion calculations per second, or 1.39 petaflops, on Oak Ridge National Lab’s (ORNL) Jaguar system. Previously, the same team led by Aprà was a finalist for the prestigious Gordon Bell Prize in 2009, which recognizes the world’s top supercomputing application.
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A highly regarded computational chemist at ORNL, Aprà’s work with his colleagues enabled NWChem to uncover the electronic structure of water using an a quantum chemistry technique called coupled cluster. Architected by a consortium of developers, NWChem is an application that provides its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters.
Dr. Aprà has been a research scientist at the Oak Ridge National Laboratory (ORNL) with the Computational Chemical Sciences Group in the Computer Science and Mathematics Division since 2006. His research activity focuses on activities related to high performance computational algorithm and software development, as well as the use of this software in chemical applications.
Aprà earned his Ph.D. in Physical Chemistry at the University of Turin, while collaborating on the software development of the quantum chemistry computer code CRYSTAL. After a two-year post-doctoral appointment at Pacific Northwest National Laboratory (PNNL), he joined the faculty of the Material Sciences Department of the University of Milan in 1996. Aprà returned to PNNL in 1998, assuming the position of task lead for the development of the massively parallel software NWChem in 2003.