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	SCHEDULE: NOV 11-17, 2006 Component Architectures for Quantum Chemistry: Forging New Capabilities and Insights Session: Poster Reception Event Type: Poster Time: 5:15pm - 7:15pm Author(s): Joseph P Kenny, Curtis L Janssen, Ida M B Nielsen, Manojkumar Krishnan, Vidhya Gurumoorthi, Edward F Valeev, Theresa L Windus Location: Ballroom Corridor Abstract: We review the use of the Common Component Architecture approach within the quantum chemistry domain to tackle the software engineering challenges which arise as advanced algorithms are adopted and growing numbers of software packages are integrated to study complex, coupled physical phenomena. The development of common interfaces has allowed the adoption of advanced optimization solvers and high-level interchangeability of quantum chemistry packages. Components have been created which manage multiple levels of parallelism, providing much more efficient usage of parallel machines. Early efforts towards low-level integration of chemistry packages are examined. The ability to share intermediate data expands the capabilities available to any one software package, thereby enabling the rapid development of advanced methods. New methods for the study of reactions involving heavy elements, which depend on our component environment, are highlighted. Chair/Author Details: Joseph P Kenny Sandia National Laboratories Curtis L Janssen Sandia National Laboratories Ida M B Nielsen Sandia National Laboratories Manojkumar Krishnan Pacific Northwest National Laboratory Vidhya Gurumoorthi Pacific Northwest National Laboratory Edward F Valeev Virginia Tech Theresa L Windus Pacific Northwest National Laboratory
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