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Enabling new capabilities and insights from quantum chemistry by using component architectures
Journal of Physics: Conference Series (2006)
  • C.L. Janssen, Sandia National Laboratories
  • J.P. Kenny, Sandia National Laboratories
  • I.M.B. Nielsen, Sandia National Laboratories
  • M. Krishnan, Pacific Northwest National Laboratories
  • V. Gurumoorthi, Pacific Northwest National Laboratories
  • E.F. Valeev, Virginia Polytechnic Institute and State University
  • Theresa L. Windus, Pacific Northwest National Laboratory
Abstract
Steady performance gains in computing power, as well as improvements in Scientific computing algorithms, are making possible the study of coupled physical phenomena of great extent and complexity. The software required for such studies is also very complex and requires contributions from experts in multiple disciplines. We have investigated the use of the Common Component Architecture (CCA) as a mechanism to tackle some of the resulting software engineering challenges in quantum chemistry, focusing on three specific application areas. In our first application, we have developed interfaces permitting solvers and quantum chemistry packages to be readily exchanged. This enables our quantum chemistry packages to be used with alternative solvers developed by specialists, remedying deficiencies we discovered in the native solvers provided in each of the quantum chemistry packages. The second application involves development of a set of components designed to improve utilization of parallel machines by allowing multiple components to execute concurrently on subsets of the available processors. This was found to give substantial improvements in parallel scalability. Our final application is a set of components permitting different quantum chemistry packages to interchange intermediate data. These components enabled the investigation of promising new methods for obtaining accurate thermochemical data for reactions involving heavy elements.
Publication Date
2006
DOI
10.1088/1742-6596/46/1/031
Publisher Statement
This article is from Journal of Physics: Conference Series 46 (2006): 220, doi:10.1088/1742-6596/46/1/031. Posted with permission.
Citation Information
C.L. Janssen, J.P. Kenny, I.M.B. Nielsen, M. Krishnan, et al.. "Enabling new capabilities and insights from quantum chemistry by using component architectures" Journal of Physics: Conference Series Vol. 46 (2006) p. 220 - 228
Available at: http://works.bepress.com/theresa-windus/20/
Creative Commons license
Creative Commons License
This work is licensed under a Creative Commons CC_BY International License.