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PRODID:-//Microsoft Corporation//Outlook MIMEDIR//EN
VERSION:1.0
BEGIN:VEVENT
DTSTART:20111117T233000Z
DTEND:20111118T000000Z
LOCATION:TCC 304
DESCRIPTION;ENCODING=QUOTED-PRINTABLE:ABSTRACT: The development of reliable tools for excited-state simulations is=0Aimportant for understanding complex processes in the broad class of light=0Aharvesting systems and optoelectronic devices. Over last years=0Awe have been developing equation of motion coupled cluster(EOMCC)=0Amethods capable of tackling these problems. In this paper we discuss=0Aparallel performance of EOMCC codes which provide accurate=0Adescription of excited-state correlation effects. Two aspects=0Aare discussed in detail:(1) a new algorithm for the iterative EOMCC=0Amethods based on improved parallel task scheduling algorithms, and=0A(2) parallel algorithms for the non-iterative methods describing the=0Aeffect of triply excited configurations. We demonstrate that the=0A most computationally intensive non-iterative part can take advantage=0A  of 210,000 cores of the Cray XT5 system at the Oak Ridge Leadership=0A  Computing Facility(OLCF), achieving over 80% parallel efficiency. In=0A  particular, we demonstrate importance of computationally=0A  demanding non-iterative many-body methods in matching experimental=0A  level of accuracy for several porphyrin-based systems.
SUMMARY:Scalable Implementations of Accurate Excited-state Coupled Cluster Theories: Application of High-level Methods to Porphyrin-based Systems
PRIORITY:3
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