SCHEDULE: NOV 12-18, 2011

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Scalable Implementations of Accurate Excited-state Coupled Cluster Theories: Application of High-level Methods to Porphyrin-based Systems

SESSION: Applications

EVENT TYPE: Paper

TIME: 3:30PM - 4:00PM

AUTHOR(S):Karol Kowalski, Sriram Krishnamoorthy, Ryan Olson, Vinod Tipparaju, Eduardo Apra

ROOM:TCC 304

ABSTRACT:
The development of reliable tools for excited-state simulations is important for understanding complex processes in the broad class of light harvesting systems and optoelectronic devices. Over last years we have been developing equation of motion coupled cluster(EOMCC) methods capable of tackling these problems. In this paper we discuss 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 importance of computationally demanding non-iterative many-body methods in matching experimental level of accuracy for several porphyrin-based systems.

Chair/Author Details:

Karol Kowalski - Pacific Northwest National Laboratory

Sriram Krishnamoorthy - Pacific Northwest National Laboratory

Ryan Olson - Cray Inc.

Vinod Tipparaju - Oak Ridge National Laboratory

Eduardo Apra - Oak Ridge National Laboratory

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The full paper can be found in the ACM Digital Library