Scalable implementations of accurate excited-state coupled cluster theories: application of high-level methods to porphyrin based systems

Conference · Wed Nov 30 00:00:00 EST 2011

DOI:https://doi.org/10.1145/2063384.2063481· OSTI ID:1036429

Kowalski, Karol; Krishnamoorthy, Sriram; Olson, Ryan M; Tipparaju, Vinod; Apra, Edoardo

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.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1036429
• Report Number(s): PNNL-SA-78956; 44892; TRN: US201206%%302
• Resource Relation: Conference: Proceedings of International Conference for High Performance Computing, Networking, Storage and Analysis (SC'11), November 12-18, 2011, Seattle, Washington, Article No. 72
• Country of Publication: United States
• Language: English

Related Subjects

99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ACCURACY
ALGORITHMS
CHEMISTRY
HARVESTING
PERFORMANCE
PORPHYRINS
STORAGE
TASK SCHEDULING
excited-state coupled cluster
porphyrin
computational chemistry
equation of motion coupled cluster
Environmental Molecular Sciences Laboratory