Super instruction architecture of petascale electronic structure software: the story

Abstract

Theoretical methods in chemistry lead to algorithms for the computation of electronic energies and other properties of electronic wave functions that require large numbers of floating point operations and involve large data sets. Thus, computational chemists are very interested in using massively parallel computer systems and in particular the new petascale systems. In this paper we discuss a new programming paradigm that was developed at the Quantum Theory Project to construct electronic structure software that can scale to large numbers of cores of the order of 100,000 and beyond to solve problems in materials engineering relevant to the problems facing society today.

Keywords:

• coupled cluster
• parallel programming
• electronic structure

Acknowledgements

This work was carried out with support from DOE-BES and DOE-ASCR, the University of Florida HPC Center, The Oak Ridge Leadership Computing Facility, the Air Force Office Scientific Research, Army Research Lab, DOD HPCMP (under the PET and CHSSI programs).