Calendar Details

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Friday, November 06

ACESIII: Parallel Implementation of Coupled-
Cluster Methods, a Practical Perspective

Victor Lotrich, The University of Florida, Gainesville
Joint NCCS/NICS Seminar
10:00 AM — 11:30 AM, Building 4500-N, Weinberg Auditorium
Contact: Ariana Beste (bestea@ornl.gov), 865.241.3160

Abstract

Many coupled-cluster methods(including the popular CCSD(T)) have been implemented in parallel using the recently developed super instruction architecture language(SIAL) and are capable of running on thousands, or tens of thousands, of processors depending on the application.

The novel way of using local/distributed memory and the disk allows for a wide range of applications to be efficiently implemented due to the flexibility which ACESIII provides. The transparency of SIAL along with the separation of algorithmic verses performance issues allows for a most efficient environment for the tuning of codes.

Scaling of some of the most effective quantum chemistry methods (SCF, MP2 gradient, CCSD, CCSD(T)) is seen to be excellent provided the work is not exhausted.

Victor Lotrich received his PhD in Physics and Astronomy at the University of Delaware. He worked as a Post Doctoral Fellow with Marcel Nooijen at Princeton University. After spending his second Post Doctoral period at the University of Nijmegen in the Netherlands he returned to the United State in 2002 to collaborate with Rodney Bartlett at the University of Florida on highly scalable implementations of computational chemistry code.