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SciDAC and Basic Energy Sciences

SciDAC and Basic Energy Sciences. William Kirchhoff, DOE/BES william.kirchhoff@science.doe.gov SciDAC PI Meeting, January 15, 2002. SciDAC and Basic Energy Sciences. The BES SciDAC program is focused on fundamental Chemical Science 11 projects funded at ~$1.9 M in 1 st year

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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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