Cyber-enabled coupled cluster theory

PHYS 651

T. Daniel Crawford, crawdad@vt.edu, Department of Chemistry, Virginia Tech, 107 Davidson Hall, Blacksburg, VA 24061
Many of the tremendous advances in computational science in the last decade or so can be attributed to breakthroughs in both computer engineering and the development of ever-more efficient algorithms. However, the rapid pace at which high-performance computational hardware has improved has far outstripped that of quantum chemical software. For example, although the ranks of the world's fastest supercomputers are populated by numerous distributed-memory parallel systems, few quantum chemistry program packages are truly capable of taking full advantage of such hardware. This is especially true for the most accurate (and expensive) models, such as coupled cluster theory, for which high-end computing systems could have the greatest impact. This talk will focus on the current state-of-the-art in coupled cluster methods, as well as our recent efforts to develop efficient algorithms for a variety of high-performance computing hardware. Chemical applications will emphasize a particularly difficult, yet chemically relevant class of problems: molecular response properties, including dynamic polarizabilities, optical activity, and excited states.
 

Cyber Science, Chemistry
1:20 PM-5:20 PM, Thursday, 14 September 2006 Grand Hyatt San Francisco -- San Miguel, Oral

Division of Physical Chemistry

The 232nd ACS National Meeting, San Francisco, CA, September 10-14, 2006