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