Inelastic Subproject Report B. Fultz, Caltech

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Inelastic Subproject Report B. Fultz, Caltech
Scope of Science in WBS 10Tasks and goals of the
DANSE subprojectRelease PlansRisks and
Challenges
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WBS 10 Science Scope for Inelastic Scattering
1) spin correlations in magnets, superconductors,
and materials close to metal-insulator
transitions 2) vibrational excitations in solids
and their relationship to phase diagrams and
equations of state of materials 3) tunneling and
reorientation transitions of small molecules on
surfaces 4) vibrational spectra of molecules or
individual atoms such as hydrogen 5) diffusional
motions and relaxation processes studied by
quasielastic scattering
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PublicationTrendsDensity Functionaland
Scattering
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Roadmap of Sept. 2001
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Inelastic Reduction Software

• Release 1.1
• Occurred on schedule
• 3,789 files, more in svn repository
• 2 dozen packages, emphasis on Reduction (also
  simulation)
• Binaries for Windows XP, Mac OS 10, Linux
• Modular components - reduction framework
• Release 1.2 plans
• ARCS itself (need data to try it out)
• Multiphonon correction (several versions
  available)
• Multiple scattering correction (see Max Kreschs
  poster)
• Detector visualization (Jiao has a demo)
• September 2007 release (tentative)

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Idea Multiple Incident Energies for Higher
Resolution
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Simulation Framework Jiao Lin 2007

• ? Release in 2007
• Extensions to phonon scattering with dynamics
  model
• Scattering from correlation functions G(r,t)
  ?(q,E)
• Documentation

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Simulation Framework (package diagram with
dependencies)
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Ab-Initio ? Release 2007 Olivier Delaire
based on
uses
uses
Takes IFC object
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Ab-Initio Two features for 2007
uses
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Experiment (Pharos) Bv-K
Model (Brockhouse) VASP (mag Ni)
Prototype results
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Chemical Physics Brandon Keith Starts Feb. 2007

• Molecular Dynamics -- GULP
• Gaussian Basis Set LDA (GAMESS, NWCHEM)
• Normal Mode Analysis (CLIMAX, nMOLDYN)
• API Design
• Data Object Design
• Prioritization and release plans TBA

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Plans for 2008

• Chemical Physics
• Magnetic scattering (magnon models)
• Single crystals using UB matrix
• Fits to noisy dispersive information
• Separation of phonons and magnons by
  Q-dependence
• Neutron weight correction (prototypes in use
  now)
• SEQUOIA and CNCS (TBA)
• Black absorber

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Education and Outreach

• Textbooks
• Students
• - J. Munoz, U. Texas El Paso, underrepresented
  minority student
• - Eliot Setzer, Caltech CS undergraduate
• - M. Kresch, Chen Li, Caltech graduate students

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Inelastic Effort Today

• Fully staffed
• - Jiao Lin
• - Olivier Delaire
• - Brandon Keith
• - Max Kresch (grad student)
• Working to find science niches for everyone,
  consistent with project tasks
• Close feedback to DANSE management on practices

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Risks (and Opportunities)

• Direction in magnetic scattering -- requires real
  science, funds, beamtime.
• Direction in chemical physics -- requires real
  science, funds, beamtime.
• Robustness of fitting dispersive information in
  noisy data -- ideas may change as source power
  increases at SNS.
• Some legacy code is not documented well, but may
  need new functionality.
• Microsoft Windows and user expectations.
• User science expertise needs to be high for some
  applications.
• How do we support users?
• Life may get dull for developers.

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Reasons for Confidence and Optimism

• Most of the large science packages have been
  tested.
• Prototypes have been tested for many of the
  5-year deliverables.
• Software development process becoming more agile.
• Staff skills are international-class.

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Summary of WBS 10 Inelastic Scattering

• Scope for
• - dynamics of small molecules
• - elementary excitations in solids
• Reduction application is mature. Plans for
  Release 1.2.
• Prototypes exist for many of the main
  deliverables, and parts of many others have been
  tried.
• Staff in place for all scope.
• Nearly all functionality can be available in some
  form in 2008.