SC is the International Conference for
High Performance Computing, Networking,
Storage and Analysis

SCHEDULE: NOV 12-18, 2011

When viewing the Technical Program schedule, on the far righthand side is a column labeled "PLANNER." Use this planner to build your own schedule. Once you select an event and want to add it to your personal schedule, just click on the calendar icon of your choice (outlook calendar, ical calendar or google calendar) and that event will be stored there. As you select events in this manner, you will have your own schedule to guide you through the week.

You can also create your personal schedule on the SC11 app (Boopsie) on your smartphone. Simply select a session you want to attend and "add" it to your plan. Continue in this manner until you have created your own personal schedule. All your events will appear under "My Event Planner" on your smartphone.

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

SESSION: Applications


TIME: 3:30PM - 4:00PM

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


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

Add to iCal  Click here to download .ics calendar file

Add to Outlook  Click here to download .vcs calendar file

Add to Google Calendarss  Click here to add event to your Google Calendar

The full paper can be found in the ACM Digital Library

   Sponsors    ACM    IEEE