Global arrays: a nonuniform memory access programming model for high-performance computers
The Journal of Supercomputing
Global arrays: a portable "shared-memory" programming model for distributed memory computers
Proceedings of the 1994 ACM/IEEE conference on Supercomputing
Liquid water: obtaining the right answer for the right reasons
Proceedings of the Conference on High Performance Computing Networking, Storage and Analysis
Heuristic static load-balancing algorithm applied to the fragment molecular orbital method
SC '12 Proceedings of the International Conference on High Performance Computing, Networking, Storage and Analysis
Optimizing tensor contraction expressions for hybrid CPU-GPU execution
Cluster Computing
A framework for load balancing of tensor contraction expressions via dynamic task partitioning
SC '13 Proceedings of the International Conference on High Performance Computing, Networking, Storage and Analysis
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The development of reliable tools for excited-state simulations is very important for understanding complex processes in the broad class of light harvesting systems and optoelectronic devices. Over the last years we have been developing equation of motion coupled cluster (EOMCC) methods capable of tackling these problems. In this paper we discuss the parallel performance of EOMCC codes which provide accurate description of excited-state correlation effects. Two aspects are discussed in detail: (1) a new algorithm for the iterative EOMCC methods based on improved parallel task scheduling algorithms, and (2) parallel algorithms for the non-iterative methods describing the effect of triply excited configurations. We demonstrate that the most computationally intensive non-iterative part can take advantage of 210,000 cores of the Cray XT5 system at the Oak Ridge Leadership Computing Facility (OLCF), achieving over 80% parallel efficiency. In particular, we demonstrate the importance of the computationally demanding non-iterative many-body methods in matching experimental level of accuracy for several porphyrin-based systems.