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SciDAC and Basic Energy Sciences

Explore the innovative projects and goals of the SciDAC and BES collaboration focusing on chemical science advancements, multiphase reacting flows, quantum chemistry, and more. Discover challenges and solutions in software architecture and theory development for multi-scale scientific inquiry.

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SciDAC and Basic Energy Sciences

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  1. SciDAC and Basic Energy Sciences William Kirchhoff, DOE/BES william.kirchhoff@science.doe.gov SciDAC PI Meeting, January 15, 2002 SciDAC PI Mtg – BES, William H. Kirchhoff

  2. SciDAC and Basic Energy Sciences • The BES SciDAC program is focused on fundamental Chemical Science • 11 projects funded at ~$1.9 M in 1st year • The projects are in two principle areas • Reacting flow simulations for combustion science • DNS with detailed chemistry, Component Architecture • Coordinated by Larry Rahn, SNL • Quantum chemistry and molecular dynamics • Properties of open shell electronic systems • Advanced methods for large numbers of electrons • Chemical properties of heavy elements • Coordinated by Jeff Nichols, PNNL SciDAC PI Mtg – BES, William H. Kirchhoff

  3. BES Goals for SciDAC • Direct Simulations of 3D Multiphase Reacting Flows • Flexible Scientific Software Architecture • New Analysis approaches for discovery of information • Chemical Properties of Open-shell Systems • Free Radicals • Excited States • Quantum Chemistry of Many-electron Systems • Reduced Power Law Scaling • Alternative approaches SciDAC PI Mtg – BES, William H. Kirchhoff

  4. Challenges for BES SciDAC • New Algorithms and Theory are Needed as well as Big Iron • Software architectures and tools must enable scientific inquiry at student/postdoc timescales and locations • Chemical Science is multi-scale and multi-disciplined and must be enabled by greater collaboration and information sharing SciDAC PI Mtg – BES, William H. Kirchhoff

  5. SciDAC PI Mtg – BES, William H. Kirchhoff

  6. SciDAC PI Mtg – BES, William H. Kirchhoff

  7. SciDAC PI Mtg – BES, William H. Kirchhoff

  8. SciDAC PI Mtg – BES, William H. Kirchhoff

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