Synthesis of High-Performance Parallel Programs for a Class of ab Initio Quantum Chemistry Models
Gerald Baumgartner, Alexander A. Auer, David E. Bernholdt, Alina Bibireata, Venkatesh Choppella, Daniel Cociorva, Xiaoyang Gao, Robert J. Harrison, So Hirata, Sriram Krishnamoorthy, Sandhya Krishnan, Chi‐Chung Lam, Qingda Lu, Marcel Nooijen, Russell M. Pitzer, Jagannathan Ramanujam, Ponnuswamy Sadayappan, A. G. Sibiryakov · Proceedings of the IEEE · 2005
This paper provides an overview of a program synthesis system for a class of quantum chemistry computations. These computations are expressible as a set of tensor contractions and arise in electronic structure modeling. The input to the system is a a high-level specification of the computation, from which the system can synthesize high-performance parallel code tailored to the characteristics of the target architecture. Several components of the synthesis system are described, focusing on performance optimization issues that they address.