Use of components in high performance chemistry

PHYS 648

Theresa L. Windus, theresa@fi.ameslab.gov1, Joseph P. Kenny, jpkenny@sandia.gov2, Mark S. Gordon, mark@si.fi.ameslab.gov3, and Curtis L. Janssen, cljanss@sandia.gov2. (1) Department of Chemistry, Iowa State University, 1605 Gilman Hall, Ames, IA 50011-3111, (2) Scalable Computing Research and Design, Sandia National Laboratories, MS 9158, PO Box 969, Livermore, CA 94551-0969, (3) Department of Chemistry/Scalable Computing Laboratory, Iowa State University & Ames Laboratory, 201 Spedding Hall, Ames, IA 50011
Community collaborations are becoming a way of life for computational chemistry. In order to allow facile interactions between different code developments and to enhance the full functionalities available to the community, we have been exploring the use of components in computational chemistry. This talk will focus on the latest developments in establishing a framework for community developed codes using the Common Component Architecture as well as new functionalities that are being made available through these strong collaborations.
 

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