BESAC August 5 2004 1 Part III IV. Connecting Theory with Experiment V. The Essential Resources for...
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Transcript of BESAC August 5 2004 1 Part III IV. Connecting Theory with Experiment V. The Essential Resources for...
BESAC August 5 2004 1
Part III
IV. Connecting Theory with ExperimentV. The Essential Resources for Success
Co-ChairsBruce Harmon – Ames Lab and Iowa State University
Kate Kirby – ITAMP, Harvard Smithsonian Center for Astrophysics
Bill McCurdy – University of California, Davis, and Berkeley Lab
BESAC August 5 2004 2
Connection (?) of the Theory Program with the BES Facilities
APS, ALS, NSLS, IPNS, LANSCE, HFIR, … All have little or no associated theory program – Users must find theoretical collaborators who are
willing and already funded to work on their problems.
Finding: Need stronger coupling of theory and computation with experiments at BES facilities. - Committee and Testimony
BESAC August 5 2004 3
New Major Experimental Facilities
Theoretical Support and Guidance - Strategy for SuccessAsking the Right Questions and Understanding the Answers
– 5 Nanoscience Facilities
– Spallation Neutron Source
– Linac Coherent Light Source
Motivation to integrate theory partnership in the planning stages: to accelerate discoveries and understanding; to enhance efficacy of facilities.
BESAC August 5 2004 4
Integration of the Theory Program
with the BES Facilities
Enhance Scientific Productivity
1. Mature area: interpretation of experiments (allowing meaningful pursuit of more complex systems).
2. Emerging area: suggest new areas of inquiry and propose new kinds of experiments.
BESAC August 5 2004 5
Integration of the Theory Program with the BES Facilities (cont.)
Mode Coupling - Issues
In house or distributed
Directed or Blue Sky
Collaborative Research Teams or Single PI
A new approach:
Advance frontiers in computational materials science by assembling diverse sets of researchers committed to working together in order to solve outstanding materials problems that require cooperation across organizational and disciplinary boundaries.
Theory vs. Experiment:
silicon nanoclusters
Excited State Electronic Structure CRT
Computational Materials Science NetworkComputational Materials Science Network
BESAC August 5 2004 7
Infrastructure, Resources and Support for BES Theory in the Modern Era
What is necessary to enable the BES Theory Program to be successful in the era of
leadership-scale computing?
• A hierarchy of computational resources is necessary to express modern theory
– Leadership Scale Capability– High Performance, Massively Parallel, Large Scale
Capacity– Local computing resources - clusters
It takes a healthy and large base to fuel the top end.
BESAC August 5 2004 8
A Distinguishing Role for DOE: Infrastructure for BES Theory
• Support for long-term software projects – building the community codes as infrastructure for theory and experiment
• European programs have set an example:– VASP/WIEN Project in Vienna, CCCP at Daresbury,
R-matrix code project in the U.K.– Another example is NIH funding of Klaus Shulten’s
work on NAMD at Illinois (synergy with computer sciences)
• Should we have a Renewal and Expansion of the “SciDAC” style of large scale project support in BES?– Only Chemical Sciences participated in SciDAC and
only for $2M / yr.
New Approach: Facilities analogy
Spallation Neutron Source (SNS) Center for Nanophase Materials Science (CNMS)
•NERSC •3,328-processor
•5 teraflop/sFe
Ultra-highvacuum station
Sample
Neutron Reflectometer
Facility
User
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Instrumentation
Materials Science Virtual User Center
Open Source Repository Object Oriented Tool Kit Workshops Education
Materials : Math : ComputerScientists