The development of reliable tools for excited-state simulations is emerging as an extremely powerful computational chemistry tool 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 the excited-state correlation effects. Two aspects are discuss in details: (1) a new algorithm for the iterative EOMCC methods based on the novel 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 OLCF. In particular, we demonstrate the importance of non-iterative many-body methods for achieving experimental level of accuracy for several porphyrin-based system.
Revised: March 11, 2013 |
Published: November 30, 2011
Citation
Kowalski K., S. Krishnamoorthy, R.M. Olson, V. Tipparaju, and E. Apra. 2011.Scalable implementations of accurate excited-state coupled cluster theories: application of high-level methods to porphyrin based systems. In Proceedings of International Conference for High Performance Computing, Networking, Storage and Analysis (SC'11), November 12-18, 2011, Seattle, Washington, Article No. 72. New York, New York:Association for Computing Machinery.PNNL-SA-78956.doi:10.1145/2063384.2063481